Showing metabocard for PGP(LTE4/a-25:0) (HMDB0274716)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-13 02:05:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:59:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0274716 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PGP(LTE4/a-25:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PGP(LTE4/a-25:0) is an oxidized phosphoglycerophosphate (PGP). Oxidized phosphoglycerophosphates are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphoglycerophosphates 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, phosphoglycerophosphates 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. PGP(LTE4/a-25:0), in particular, consists of one chain of one Leukotriene E4 at the C-1 position and one chain of 22-methyltetracosanoyl 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 PGPs can be synthesized via three different routes. In one route, the oxidized PGP is synthetized de novo following the same mechanisms as for PGPs 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 PGP backbone, mainely through the action of LOX (PMID: 33329396 ). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0274716 (PGP(LTE4/a-25:0))Mrv1652309132104052D 74 73 0 0 1 0 999 V2000 31.5631 10.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5631 9.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.2776 9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2776 8.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5631 8.3230 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.1506 9.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9756 7.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8487 7.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8487 9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1342 9.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1342 10.7980 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.3092 10.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9592 10.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1342 11.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8487 12.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8487 12.8605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1342 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4197 12.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7052 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7052 14.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9908 12.8605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.9908 12.0355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2763 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5618 12.8605 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 25.8474 13.2730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.8474 14.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1329 14.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1329 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4184 15.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4184 16.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7039 16.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9895 16.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2750 16.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5605 16.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5605 15.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8461 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8461 14.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1316 14.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1316 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1329 12.8605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.1329 12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4184 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7039 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9895 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2750 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2750 12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5605 13.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5631 13.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2776 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2776 12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9921 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7065 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4210 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1355 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8499 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5644 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2789 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9934 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7078 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4223 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1368 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8512 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5657 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2802 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9947 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.7091 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4236 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1381 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8525 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5670 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2815 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2815 14.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9960 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7104 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 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 1 0 0 0 0 5 8 2 0 0 0 0 2 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 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 25 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 16 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 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 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 M END 3D MOL for HMDB0274716 (PGP(LTE4/a-25:0))HMDB0274716
RDKit 3D
PGP(LTE4/a-25:0)
173172 0 0 0 0 0 0 0 0999 V2000
-1.7040 7.5192 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 8.5613 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0827 9.8308 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1062 10.9236 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 10.6801 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 10.2770 2.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4320 9.1570 2.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1582 8.1562 2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 7.8616 2.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2052 6.8548 2.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8299 5.7810 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5962 4.7214 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1877 3.6794 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8832 2.5977 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 1.5084 -0.6288 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5138 1.9722 -1.9872 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7767 1.9956 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3565 0.5892 -1.0686 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4523 -0.3497 -2.1171 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0269 0.6344 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 -0.3392 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4866 1.6011 0.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 1.6384 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8526 0.5971 2.0519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6734 0.9091 3.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6151 0.0454 4.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 0.4648 5.0876 P 0 0 0 0 0 5 0 0 0 0 0 0
0.4080 1.7363 5.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0473 0.6516 4.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 -0.7660 6.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0558 -1.8058 6.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 -2.8617 7.0613 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3133 -2.3196 8.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -4.1398 6.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2612 -4.6303 5.6044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1197 -6.0603 5.3775 P 0 0 0 0 0 5 0 0 0 0 0 0
-0.4800 -7.2375 6.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2077 -6.4150 3.7182 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6878 -5.9095 5.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 -0.6821 1.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 -1.7457 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5215 -1.3965 2.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4152 -3.1132 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1280 -3.3932 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0626 -3.1964 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 -3.3354 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8028 -4.5551 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2113 -4.7114 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5439 -6.0479 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 -6.1794 -3.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4799 -5.9088 -3.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2805 -6.1260 -4.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6893 -5.7170 -4.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7087 -5.8939 -5.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0063 -5.3201 -4.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1750 -5.4695 -5.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4237 -4.8607 -4.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2508 -3.3643 -4.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4869 -2.7996 -3.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5348 -1.3370 -3.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4487 -0.6841 -3.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7498 0.8068 -3.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7532 1.6446 -2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5731 1.2432 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4191 1.6496 -2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3992 2.5129 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7295 0.7053 -1.1608 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1152 -0.3378 -2.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8931 1.1076 -1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9711 2.0036 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7953 3.4436 -1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1684 4.0448 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1709 3.3422 -0.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1630 5.4032 -0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2304 7.5962 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3615 6.4895 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4499 7.8289 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 8.7350 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 8.1587 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4991 9.5852 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 10.1767 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 11.8346 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 11.3098 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7284 11.6824 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 10.0596 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4778 10.9538 3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 8.9556 4.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 8.5095 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5455 7.2176 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8064 8.6951 3.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1585 6.6987 3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 5.8643 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4950 4.6467 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 3.8414 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7858 2.5126 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9937 0.7603 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 2.3369 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5612 2.6253 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0305 0.3236 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 -1.3111 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1459 -0.1292 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 1.5377 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8732 2.6443 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7943 0.6300 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 0.7485 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 1.9788 3.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3679 1.5966 4.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1247 -2.2132 5.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 -1.4372 6.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4689 -3.1768 6.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 -1.9290 8.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 -4.9073 7.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4425 -3.9103 7.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 -6.1185 3.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3675 -6.4516 5.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3078 -3.4233 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4766 -3.8288 2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 -2.8365 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 -4.5073 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.8784 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0377 -2.1631 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1436 -3.1628 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6223 -2.4253 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 -5.4820 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 -4.5409 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 -4.3971 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8152 -3.9427 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0971 -6.8518 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6279 -6.2191 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 -7.1830 -3.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 -5.3806 -3.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5882 -4.7843 -3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 -6.4709 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1973 -7.1695 -4.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 -5.4807 -5.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7124 -4.6648 -3.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0547 -6.3256 -3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3970 -5.2156 -5.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8440 -6.9355 -5.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1418 -5.7657 -3.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7551 -4.2388 -4.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9685 -4.9114 -6.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3525 -6.5303 -5.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6875 -5.3181 -3.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2111 -4.9728 -5.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0519 -2.8124 -5.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4027 -3.1449 -3.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3832 -3.1183 -4.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6667 -3.3003 -2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5825 -0.8456 -4.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5136 -1.0458 -3.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4531 -1.0063 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4847 -0.8517 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7302 0.9016 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8809 1.1793 -4.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1432 2.7110 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5401 1.2337 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8860 1.8926 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1565 0.2055 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5023 2.0218 -4.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0457 0.5849 -2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5811 1.9067 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8624 3.1606 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9174 3.2393 -3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0747 0.0201 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6512 0.2601 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4553 0.0945 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6167 1.3583 -3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5367 1.5148 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8320 1.9522 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5284 4.0385 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1495 3.7030 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0196 5.9683 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
27 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
36 39 1 0
24 40 1 0
40 41 1 0
41 42 2 0
41 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
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
15 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 0
3 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
7 87 1 0
8 88 1 0
8 89 1 0
9 90 1 0
10 91 1 0
11 92 1 0
12 93 1 0
13 94 1 0
14 95 1 0
15 96 1 1
17 97 1 0
17 98 1 0
18 99 1 1
19100 1 0
19101 1 0
23102 1 0
23103 1 0
24104 1 1
25105 1 0
25106 1 0
29107 1 0
31108 1 0
31109 1 0
32110 1 6
33111 1 0
34112 1 0
34113 1 0
38114 1 0
39115 1 0
43116 1 0
43117 1 0
44118 1 0
44119 1 0
45120 1 0
45121 1 0
46122 1 0
46123 1 0
47124 1 0
47125 1 0
48126 1 0
48127 1 0
49128 1 0
49129 1 0
50130 1 0
50131 1 0
51132 1 0
51133 1 0
52134 1 0
52135 1 0
53136 1 0
53137 1 0
54138 1 0
54139 1 0
55140 1 0
55141 1 0
56142 1 0
56143 1 0
57144 1 0
57145 1 0
58146 1 0
58147 1 0
59148 1 0
59149 1 0
60150 1 0
60151 1 0
61152 1 0
61153 1 0
62154 1 0
62155 1 0
63156 1 0
64157 1 0
64158 1 0
64159 1 0
65160 1 0
65161 1 0
66162 1 0
66163 1 0
66164 1 0
67165 1 1
68166 1 0
69167 1 0
69168 1 0
70169 1 0
70170 1 0
71171 1 0
71172 1 0
74173 1 0
M END
3D SDF for HMDB0274716 (PGP(LTE4/a-25:0))
Mrv1652309132104052D
74 73 0 0 1 0 999 V2000
31.5631 10.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.5631 9.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
32.2776 9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2776 8.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.5631 8.3230 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
31.1506 9.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.9756 7.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.8487 7.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.8487 9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1342 9.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1342 10.7980 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.3092 10.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.9592 10.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1342 11.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.8487 12.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8487 12.8605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
30.1342 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4197 12.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.7052 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7052 14.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.9908 12.8605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.9908 12.0355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.2763 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5618 12.8605 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25.8474 13.2730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.8474 14.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1329 14.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1329 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4184 15.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4184 16.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7039 16.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9895 16.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 16.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5605 16.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5605 15.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8461 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8461 14.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1316 14.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1316 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1329 12.8605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.1329 12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4184 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7039 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9895 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5605 13.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.5631 13.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.2776 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2776 12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.9921 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7065 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4210 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1355 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8499 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5644 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2789 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9934 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7078 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4223 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1368 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.8512 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5657 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2802 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.9947 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.7091 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.4236 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.1381 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.8525 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.5670 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.2815 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.2815 14.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.9960 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.7104 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 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 1 0 0 0 0
5 8 2 0 0 0 0
2 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
11 13 2 0 0 0 0
11 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 1 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
25 40 1 0 0 0 0
40 41 1 1 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
16 48 1 1 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 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
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0274716
> <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](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)[C@@H](O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C54H99NO16P2S/c1-4-6-7-8-9-10-11-21-24-27-30-33-38-51(50(57)37-35-39-52(58)59)74-45-49(55)54(61)67-43-48(44-70-73(65,66)69-42-47(56)41-68-72(62,63)64)71-53(60)40-34-31-28-25-22-19-17-15-13-12-14-16-18-20-23-26-29-32-36-46(3)5-2/h9-10,21,24,27,30,33,38,46-51,56-57H,4-8,11-20,22-23,25-26,28-29,31-32,34-37,39-45,55H2,1-3H3,(H,58,59)(H,65,66)(H2,62,63,64)/b10-9-,24-21-,30-27+,38-33+/t46?,47-,48+,49-,50-,51+/m0/s1
> <INCHI_KEY>
ZBAPBENIHZTBTC-XPUXNRHLSA-N
> <FORMULA>
C54H99NO16P2S
> <MOLECULAR_WEIGHT>
1112.38
> <EXACT_MASS>
1111.615981282
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
127.31291947254002
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)-2-[(22-methyltetracosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <ALOGPS_LOGP>
4.67
> <JCHEM_LOGP>
11.4318991205053
> <ALOGPS_LOGS>
-6.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.0375479540181995
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3541853525107967
> <JCHEM_PKA_STRONGEST_BASIC>
7.148868402114486
> <JCHEM_POLAR_SURFACE_AREA>
278.9
> <JCHEM_REFRACTIVITY>
298.07450000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.29e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[hydroxy((2S)-2-hydroxy-3-(phosphonooxy)propoxy)phosphoryl]oxy}-2-[(22-methyltetracosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0274716 (PGP(LTE4/a-25:0))HMDB0274716
RDKit 3D
PGP(LTE4/a-25:0)
173172 0 0 0 0 0 0 0 0999 V2000
-1.7040 7.5192 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 8.5613 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0827 9.8308 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1062 10.9236 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 10.6801 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 10.2770 2.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4320 9.1570 2.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1582 8.1562 2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 7.8616 2.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2052 6.8548 2.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8299 5.7810 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5962 4.7214 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1877 3.6794 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8832 2.5977 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 1.5084 -0.6288 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5138 1.9722 -1.9872 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7767 1.9956 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3565 0.5892 -1.0686 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4523 -0.3497 -2.1171 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0269 0.6344 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 -0.3392 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4866 1.6011 0.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 1.6384 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8526 0.5971 2.0519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6734 0.9091 3.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6151 0.0454 4.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 0.4648 5.0876 P 0 0 0 0 0 5 0 0 0 0 0 0
0.4080 1.7363 5.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0473 0.6516 4.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 -0.7660 6.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0558 -1.8058 6.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 -2.8617 7.0613 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3133 -2.3196 8.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -4.1398 6.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2612 -4.6303 5.6044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1197 -6.0603 5.3775 P 0 0 0 0 0 5 0 0 0 0 0 0
-0.4800 -7.2375 6.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2077 -6.4150 3.7182 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6878 -5.9095 5.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 -0.6821 1.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 -1.7457 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5215 -1.3965 2.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4152 -3.1132 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1280 -3.3932 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0626 -3.1964 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 -3.3354 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8028 -4.5551 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2113 -4.7114 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5439 -6.0479 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 -6.1794 -3.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4799 -5.9088 -3.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2805 -6.1260 -4.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6893 -5.7170 -4.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7087 -5.8939 -5.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0063 -5.3201 -4.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1750 -5.4695 -5.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4237 -4.8607 -4.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2508 -3.3643 -4.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4869 -2.7996 -3.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5348 -1.3370 -3.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4487 -0.6841 -3.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7498 0.8068 -3.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7532 1.6446 -2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5731 1.2432 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4191 1.6496 -2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3992 2.5129 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7295 0.7053 -1.1608 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1152 -0.3378 -2.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8931 1.1076 -1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9711 2.0036 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7953 3.4436 -1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1684 4.0448 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1709 3.3422 -0.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1630 5.4032 -0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2304 7.5962 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3615 6.4895 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4499 7.8289 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 8.7350 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 8.1587 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4991 9.5852 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 10.1767 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 11.8346 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 11.3098 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7284 11.6824 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 10.0596 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4778 10.9538 3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 8.9556 4.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 8.5095 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5455 7.2176 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8064 8.6951 3.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1585 6.6987 3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 5.8643 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4950 4.6467 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 3.8414 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7858 2.5126 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9937 0.7603 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 2.3369 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5612 2.6253 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0305 0.3236 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 -1.3111 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1459 -0.1292 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 1.5377 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8732 2.6443 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7943 0.6300 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 0.7485 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 1.9788 3.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3679 1.5966 4.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1247 -2.2132 5.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 -1.4372 6.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4689 -3.1768 6.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 -1.9290 8.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 -4.9073 7.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4425 -3.9103 7.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 -6.1185 3.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3675 -6.4516 5.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3078 -3.4233 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4766 -3.8288 2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 -2.8365 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 -4.5073 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.8784 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0377 -2.1631 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1436 -3.1628 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6223 -2.4253 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 -5.4820 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 -4.5409 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 -4.3971 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8152 -3.9427 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0971 -6.8518 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6279 -6.2191 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 -7.1830 -3.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 -5.3806 -3.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5882 -4.7843 -3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 -6.4709 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1973 -7.1695 -4.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 -5.4807 -5.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7124 -4.6648 -3.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0547 -6.3256 -3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3970 -5.2156 -5.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8440 -6.9355 -5.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1418 -5.7657 -3.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7551 -4.2388 -4.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9685 -4.9114 -6.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3525 -6.5303 -5.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6875 -5.3181 -3.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2111 -4.9728 -5.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0519 -2.8124 -5.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4027 -3.1449 -3.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3832 -3.1183 -4.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6667 -3.3003 -2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5825 -0.8456 -4.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5136 -1.0458 -3.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4531 -1.0063 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4847 -0.8517 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7302 0.9016 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8809 1.1793 -4.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1432 2.7110 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5401 1.2337 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8860 1.8926 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1565 0.2055 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5023 2.0218 -4.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0457 0.5849 -2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5811 1.9067 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8624 3.1606 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9174 3.2393 -3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0747 0.0201 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6512 0.2601 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4553 0.0945 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6167 1.3583 -3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5367 1.5148 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8320 1.9522 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5284 4.0385 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1495 3.7030 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0196 5.9683 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
27 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
36 39 1 0
24 40 1 0
40 41 1 0
41 42 2 0
41 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
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
15 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 0
3 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
7 87 1 0
8 88 1 0
8 89 1 0
9 90 1 0
10 91 1 0
11 92 1 0
12 93 1 0
13 94 1 0
14 95 1 0
15 96 1 1
17 97 1 0
17 98 1 0
18 99 1 1
19100 1 0
19101 1 0
23102 1 0
23103 1 0
24104 1 1
25105 1 0
25106 1 0
29107 1 0
31108 1 0
31109 1 0
32110 1 6
33111 1 0
34112 1 0
34113 1 0
38114 1 0
39115 1 0
43116 1 0
43117 1 0
44118 1 0
44119 1 0
45120 1 0
45121 1 0
46122 1 0
46123 1 0
47124 1 0
47125 1 0
48126 1 0
48127 1 0
49128 1 0
49129 1 0
50130 1 0
50131 1 0
51132 1 0
51133 1 0
52134 1 0
52135 1 0
53136 1 0
53137 1 0
54138 1 0
54139 1 0
55140 1 0
55141 1 0
56142 1 0
56143 1 0
57144 1 0
57145 1 0
58146 1 0
58147 1 0
59148 1 0
59149 1 0
60150 1 0
60151 1 0
61152 1 0
61153 1 0
62154 1 0
62155 1 0
63156 1 0
64157 1 0
64158 1 0
64159 1 0
65160 1 0
65161 1 0
66162 1 0
66163 1 0
66164 1 0
67165 1 1
68166 1 0
69167 1 0
69168 1 0
70169 1 0
70170 1 0
71171 1 0
71172 1 0
74173 1 0
M END
PDB for HMDB0274716 (PGP(LTE4/a-25:0))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 O UNK 0 58.918 20.156 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 58.918 18.616 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 60.252 17.846 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 60.252 16.306 0.000 0.00 0.00 O+0 HETATM 5 P UNK 0 58.918 15.536 0.000 0.00 0.00 P+0 HETATM 6 O UNK 0 58.148 16.870 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 59.688 14.203 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 57.584 14.766 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 57.584 17.846 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 56.250 18.616 0.000 0.00 0.00 O+0 HETATM 11 P UNK 0 56.250 20.156 0.000 0.00 0.00 P+0 HETATM 12 O UNK 0 54.710 20.156 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 57.790 20.156 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 56.250 21.696 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 57.584 22.466 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 57.584 24.006 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 56.250 24.776 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 54.917 24.006 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 53.583 24.776 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 53.583 26.316 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 52.249 24.006 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 52.249 22.466 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 50.916 24.776 0.000 0.00 0.00 C+0 HETATM 24 S UNK 0 49.582 24.006 0.000 0.00 0.00 S+0 HETATM 25 C UNK 0 48.248 24.776 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 48.248 26.316 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 46.915 27.086 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 46.915 28.626 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 45.581 29.396 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 45.581 30.936 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 44.247 31.706 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 42.914 30.936 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 41.580 31.706 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 40.246 30.936 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 40.246 29.396 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 38.913 28.626 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 38.913 27.086 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 37.579 26.316 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 37.579 24.776 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 46.915 24.006 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 46.915 22.466 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 45.581 24.776 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 44.247 24.006 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 42.914 24.776 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 41.580 24.006 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 41.580 22.466 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 40.246 24.776 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 58.918 24.776 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 60.252 24.006 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 60.252 22.466 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 61.585 24.776 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 62.919 24.006 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 64.253 24.776 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 65.586 24.006 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 66.920 24.776 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 68.254 24.006 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 69.587 24.776 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 70.921 24.006 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 72.255 24.776 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 73.588 24.006 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 74.922 24.776 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 76.256 24.006 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 77.589 24.776 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 78.923 24.006 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 80.257 24.776 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 81.590 24.006 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 82.924 24.776 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 84.258 24.006 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 85.591 24.776 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 86.925 24.006 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 88.259 24.776 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 88.259 26.316 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 89.592 24.006 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 90.926 24.776 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 9 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 7 8 CONECT 6 5 CONECT 7 5 CONECT 8 5 CONECT 9 2 10 CONECT 10 9 11 CONECT 11 10 12 13 14 CONECT 12 11 CONECT 13 11 CONECT 14 11 15 CONECT 15 14 16 CONECT 16 15 17 48 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 CONECT 25 24 26 40 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 CONECT 40 25 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 CONECT 48 16 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 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 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 MASTER 0 0 0 0 0 0 0 0 74 0 146 0 END 3D PDB for HMDB0274716 (PGP(LTE4/a-25:0))COMPND HMDB0274716 HETATM 1 C1 UNL 1 -1.704 7.519 -0.477 1.00 0.00 C HETATM 2 C2 UNL 1 -0.584 8.561 -0.437 1.00 0.00 C HETATM 3 C3 UNL 1 -1.083 9.831 0.202 1.00 0.00 C HETATM 4 C4 UNL 1 -0.106 10.924 0.280 1.00 0.00 C HETATM 5 C5 UNL 1 1.171 10.680 1.003 1.00 0.00 C HETATM 6 C6 UNL 1 1.006 10.277 2.414 1.00 0.00 C HETATM 7 C7 UNL 1 1.432 9.157 2.976 1.00 0.00 C HETATM 8 C8 UNL 1 2.158 8.156 2.199 1.00 0.00 C HETATM 9 C9 UNL 1 3.501 7.862 2.814 1.00 0.00 C HETATM 10 C10 UNL 1 4.205 6.855 2.599 1.00 0.00 C HETATM 11 C11 UNL 1 3.830 5.781 1.657 1.00 0.00 C HETATM 12 C12 UNL 1 4.596 4.721 1.468 1.00 0.00 C HETATM 13 C13 UNL 1 4.188 3.679 0.491 1.00 0.00 C HETATM 14 C14 UNL 1 4.883 2.598 0.284 1.00 0.00 C HETATM 15 C15 UNL 1 4.637 1.508 -0.629 1.00 0.00 C HETATM 16 S1 UNL 1 3.514 1.972 -1.987 1.00 0.00 S HETATM 17 C16 UNL 1 1.777 1.996 -1.435 1.00 0.00 C HETATM 18 C17 UNL 1 1.357 0.589 -1.069 1.00 0.00 C HETATM 19 N1 UNL 1 1.452 -0.350 -2.117 1.00 0.00 N HETATM 20 C18 UNL 1 -0.027 0.634 -0.485 1.00 0.00 C HETATM 21 O1 UNL 1 -0.789 -0.339 -0.805 1.00 0.00 O HETATM 22 O2 UNL 1 -0.487 1.601 0.335 1.00 0.00 O HETATM 23 C19 UNL 1 -1.764 1.638 0.953 1.00 0.00 C HETATM 24 C20 UNL 1 -1.853 0.597 2.052 1.00 0.00 C HETATM 25 C21 UNL 1 -0.673 0.909 3.002 1.00 0.00 C HETATM 26 O3 UNL 1 -0.615 0.045 4.053 1.00 0.00 O HETATM 27 P1 UNL 1 0.685 0.465 5.088 1.00 0.00 P HETATM 28 O4 UNL 1 0.408 1.736 5.815 1.00 0.00 O HETATM 29 O5 UNL 1 2.047 0.652 4.116 1.00 0.00 O HETATM 30 O6 UNL 1 0.988 -0.766 6.194 1.00 0.00 O HETATM 31 C22 UNL 1 0.056 -1.806 6.050 1.00 0.00 C HETATM 32 C23 UNL 1 0.395 -2.862 7.061 1.00 0.00 C HETATM 33 O7 UNL 1 0.313 -2.320 8.333 1.00 0.00 O HETATM 34 C24 UNL 1 -0.398 -4.140 6.909 1.00 0.00 C HETATM 35 O8 UNL 1 -0.261 -4.630 5.604 1.00 0.00 O HETATM 36 P2 UNL 1 -1.120 -6.060 5.378 1.00 0.00 P HETATM 37 O9 UNL 1 -0.480 -7.237 6.114 1.00 0.00 O HETATM 38 O10 UNL 1 -1.208 -6.415 3.718 1.00 0.00 O HETATM 39 O11 UNL 1 -2.688 -5.910 5.962 1.00 0.00 O HETATM 40 O12 UNL 1 -1.667 -0.682 1.566 1.00 0.00 O HETATM 41 C25 UNL 1 -2.541 -1.746 1.839 1.00 0.00 C HETATM 42 O13 UNL 1 -3.521 -1.397 2.585 1.00 0.00 O HETATM 43 C26 UNL 1 -2.415 -3.113 1.358 1.00 0.00 C HETATM 44 C27 UNL 1 -1.128 -3.393 0.609 1.00 0.00 C HETATM 45 C28 UNL 1 0.063 -3.196 1.462 1.00 0.00 C HETATM 46 C29 UNL 1 1.421 -3.335 0.883 1.00 0.00 C HETATM 47 C30 UNL 1 1.803 -4.555 0.152 1.00 0.00 C HETATM 48 C31 UNL 1 1.211 -4.711 -1.218 1.00 0.00 C HETATM 49 C32 UNL 1 1.544 -6.048 -1.835 1.00 0.00 C HETATM 50 C33 UNL 1 0.971 -6.179 -3.251 1.00 0.00 C HETATM 51 C34 UNL 1 -0.480 -5.909 -3.154 1.00 0.00 C HETATM 52 C35 UNL 1 -1.281 -6.126 -4.441 1.00 0.00 C HETATM 53 C36 UNL 1 -2.689 -5.717 -4.071 1.00 0.00 C HETATM 54 C37 UNL 1 -3.709 -5.894 -5.156 1.00 0.00 C HETATM 55 C38 UNL 1 -5.006 -5.320 -4.556 1.00 0.00 C HETATM 56 C39 UNL 1 -6.175 -5.469 -5.464 1.00 0.00 C HETATM 57 C40 UNL 1 -7.424 -4.861 -4.842 1.00 0.00 C HETATM 58 C41 UNL 1 -7.251 -3.364 -4.642 1.00 0.00 C HETATM 59 C42 UNL 1 -8.487 -2.800 -3.992 1.00 0.00 C HETATM 60 C43 UNL 1 -8.535 -1.337 -3.830 1.00 0.00 C HETATM 61 C44 UNL 1 -7.449 -0.684 -3.034 1.00 0.00 C HETATM 62 C45 UNL 1 -7.750 0.807 -3.006 1.00 0.00 C HETATM 63 C46 UNL 1 -6.753 1.645 -2.296 1.00 0.00 C HETATM 64 C47 UNL 1 -6.573 1.243 -0.843 1.00 0.00 C HETATM 65 C48 UNL 1 -5.419 1.650 -2.975 1.00 0.00 C HETATM 66 C49 UNL 1 -4.399 2.513 -2.281 1.00 0.00 C HETATM 67 C50 UNL 1 5.730 0.705 -1.161 1.00 0.00 C HETATM 68 O14 UNL 1 5.115 -0.338 -2.015 1.00 0.00 O HETATM 69 C51 UNL 1 6.893 1.108 -1.900 1.00 0.00 C HETATM 70 C52 UNL 1 7.971 2.004 -1.488 1.00 0.00 C HETATM 71 C53 UNL 1 7.795 3.444 -1.249 1.00 0.00 C HETATM 72 C54 UNL 1 9.168 4.045 -0.854 1.00 0.00 C HETATM 73 O15 UNL 1 10.171 3.342 -0.759 1.00 0.00 O HETATM 74 O16 UNL 1 9.163 5.403 -0.621 1.00 0.00 O HETATM 75 H1 UNL 1 -2.230 7.596 -1.475 1.00 0.00 H HETATM 76 H2 UNL 1 -1.361 6.489 -0.390 1.00 0.00 H HETATM 77 H3 UNL 1 -2.450 7.829 0.291 1.00 0.00 H HETATM 78 H4 UNL 1 -0.286 8.735 -1.494 1.00 0.00 H HETATM 79 H5 UNL 1 0.314 8.159 0.055 1.00 0.00 H HETATM 80 H6 UNL 1 -1.499 9.585 1.224 1.00 0.00 H HETATM 81 H7 UNL 1 -2.006 10.177 -0.361 1.00 0.00 H HETATM 82 H8 UNL 1 -0.581 11.835 0.764 1.00 0.00 H HETATM 83 H9 UNL 1 0.094 11.310 -0.772 1.00 0.00 H HETATM 84 H10 UNL 1 1.728 11.682 1.045 1.00 0.00 H HETATM 85 H11 UNL 1 1.812 10.060 0.377 1.00 0.00 H HETATM 86 H12 UNL 1 0.478 10.954 3.102 1.00 0.00 H HETATM 87 H13 UNL 1 1.244 8.956 4.048 1.00 0.00 H HETATM 88 H14 UNL 1 2.345 8.510 1.172 1.00 0.00 H HETATM 89 H15 UNL 1 1.546 7.218 2.141 1.00 0.00 H HETATM 90 H16 UNL 1 3.806 8.695 3.516 1.00 0.00 H HETATM 91 H17 UNL 1 5.159 6.699 3.114 1.00 0.00 H HETATM 92 H18 UNL 1 2.910 5.864 1.108 1.00 0.00 H HETATM 93 H19 UNL 1 5.495 4.647 2.052 1.00 0.00 H HETATM 94 H20 UNL 1 3.295 3.841 -0.100 1.00 0.00 H HETATM 95 H21 UNL 1 5.786 2.513 0.965 1.00 0.00 H HETATM 96 H22 UNL 1 3.994 0.760 -0.002 1.00 0.00 H HETATM 97 H23 UNL 1 1.187 2.337 -2.331 1.00 0.00 H HETATM 98 H24 UNL 1 1.561 2.625 -0.584 1.00 0.00 H HETATM 99 H25 UNL 1 2.031 0.324 -0.195 1.00 0.00 H HETATM 100 H26 UNL 1 1.604 -1.311 -1.786 1.00 0.00 H HETATM 101 H27 UNL 1 2.146 -0.129 -2.860 1.00 0.00 H HETATM 102 H28 UNL 1 -2.603 1.538 0.237 1.00 0.00 H HETATM 103 H29 UNL 1 -1.873 2.644 1.405 1.00 0.00 H HETATM 104 H30 UNL 1 -2.794 0.630 2.620 1.00 0.00 H HETATM 105 H31 UNL 1 0.239 0.748 2.389 1.00 0.00 H HETATM 106 H32 UNL 1 -0.754 1.979 3.259 1.00 0.00 H HETATM 107 H33 UNL 1 2.368 1.597 4.179 1.00 0.00 H HETATM 108 H34 UNL 1 0.125 -2.213 5.025 1.00 0.00 H HETATM 109 H35 UNL 1 -0.977 -1.437 6.271 1.00 0.00 H HETATM 110 H36 UNL 1 1.469 -3.177 6.912 1.00 0.00 H HETATM 111 H37 UNL 1 1.216 -1.929 8.557 1.00 0.00 H HETATM 112 H38 UNL 1 -0.020 -4.907 7.606 1.00 0.00 H HETATM 113 H39 UNL 1 -1.442 -3.910 7.141 1.00 0.00 H HETATM 114 H40 UNL 1 -0.359 -6.119 3.291 1.00 0.00 H HETATM 115 H41 UNL 1 -3.368 -6.452 5.474 1.00 0.00 H HETATM 116 H42 UNL 1 -3.308 -3.423 0.737 1.00 0.00 H HETATM 117 H43 UNL 1 -2.477 -3.829 2.244 1.00 0.00 H HETATM 118 H44 UNL 1 -1.118 -2.837 -0.310 1.00 0.00 H HETATM 119 H45 UNL 1 -1.161 -4.507 0.323 1.00 0.00 H HETATM 120 H46 UNL 1 0.003 -3.878 2.395 1.00 0.00 H HETATM 121 H47 UNL 1 0.038 -2.163 1.957 1.00 0.00 H HETATM 122 H48 UNL 1 2.144 -3.163 1.751 1.00 0.00 H HETATM 123 H49 UNL 1 1.622 -2.425 0.242 1.00 0.00 H HETATM 124 H50 UNL 1 1.609 -5.482 0.769 1.00 0.00 H HETATM 125 H51 UNL 1 2.930 -4.541 0.029 1.00 0.00 H HETATM 126 H52 UNL 1 0.195 -4.397 -1.352 1.00 0.00 H HETATM 127 H53 UNL 1 1.815 -3.943 -1.850 1.00 0.00 H HETATM 128 H54 UNL 1 1.097 -6.852 -1.187 1.00 0.00 H HETATM 129 H55 UNL 1 2.628 -6.219 -1.857 1.00 0.00 H HETATM 130 H56 UNL 1 1.235 -7.183 -3.614 1.00 0.00 H HETATM 131 H57 UNL 1 1.525 -5.381 -3.830 1.00 0.00 H HETATM 132 H58 UNL 1 -0.588 -4.784 -3.010 1.00 0.00 H HETATM 133 H59 UNL 1 -0.966 -6.471 -2.363 1.00 0.00 H HETATM 134 H60 UNL 1 -1.197 -7.169 -4.754 1.00 0.00 H HETATM 135 H61 UNL 1 -0.944 -5.481 -5.253 1.00 0.00 H HETATM 136 H62 UNL 1 -2.712 -4.665 -3.744 1.00 0.00 H HETATM 137 H63 UNL 1 -3.055 -6.326 -3.205 1.00 0.00 H HETATM 138 H64 UNL 1 -3.397 -5.216 -5.996 1.00 0.00 H HETATM 139 H65 UNL 1 -3.844 -6.936 -5.469 1.00 0.00 H HETATM 140 H66 UNL 1 -5.142 -5.766 -3.552 1.00 0.00 H HETATM 141 H67 UNL 1 -4.755 -4.239 -4.378 1.00 0.00 H HETATM 142 H68 UNL 1 -5.968 -4.911 -6.390 1.00 0.00 H HETATM 143 H69 UNL 1 -6.352 -6.530 -5.742 1.00 0.00 H HETATM 144 H70 UNL 1 -7.687 -5.318 -3.887 1.00 0.00 H HETATM 145 H71 UNL 1 -8.211 -4.973 -5.626 1.00 0.00 H HETATM 146 H72 UNL 1 -7.052 -2.812 -5.574 1.00 0.00 H HETATM 147 H73 UNL 1 -6.403 -3.145 -3.946 1.00 0.00 H HETATM 148 H74 UNL 1 -9.383 -3.118 -4.606 1.00 0.00 H HETATM 149 H75 UNL 1 -8.667 -3.300 -2.995 1.00 0.00 H HETATM 150 H76 UNL 1 -8.582 -0.846 -4.845 1.00 0.00 H HETATM 151 H77 UNL 1 -9.514 -1.046 -3.346 1.00 0.00 H HETATM 152 H78 UNL 1 -7.453 -1.006 -1.976 1.00 0.00 H HETATM 153 H79 UNL 1 -6.485 -0.852 -3.548 1.00 0.00 H HETATM 154 H80 UNL 1 -8.730 0.902 -2.486 1.00 0.00 H HETATM 155 H81 UNL 1 -7.881 1.179 -4.050 1.00 0.00 H HETATM 156 H82 UNL 1 -7.143 2.711 -2.258 1.00 0.00 H HETATM 157 H83 UNL 1 -7.540 1.234 -0.308 1.00 0.00 H HETATM 158 H84 UNL 1 -5.886 1.893 -0.307 1.00 0.00 H HETATM 159 H85 UNL 1 -6.156 0.205 -0.845 1.00 0.00 H HETATM 160 H86 UNL 1 -5.502 2.022 -4.011 1.00 0.00 H HETATM 161 H87 UNL 1 -5.046 0.585 -2.922 1.00 0.00 H HETATM 162 H88 UNL 1 -3.581 1.907 -1.885 1.00 0.00 H HETATM 163 H89 UNL 1 -4.862 3.161 -1.487 1.00 0.00 H HETATM 164 H90 UNL 1 -3.917 3.239 -3.007 1.00 0.00 H HETATM 165 H91 UNL 1 6.075 0.020 -0.309 1.00 0.00 H HETATM 166 H92 UNL 1 4.651 0.260 -2.687 1.00 0.00 H HETATM 167 H93 UNL 1 7.455 0.095 -2.147 1.00 0.00 H HETATM 168 H94 UNL 1 6.617 1.358 -3.015 1.00 0.00 H HETATM 169 H95 UNL 1 8.537 1.515 -0.602 1.00 0.00 H HETATM 170 H96 UNL 1 8.832 1.952 -2.285 1.00 0.00 H HETATM 171 H97 UNL 1 7.528 4.039 -2.156 1.00 0.00 H HETATM 172 H98 UNL 1 7.150 3.703 -0.434 1.00 0.00 H HETATM 173 H99 UNL 1 10.020 5.968 -0.674 1.00 0.00 H CONECT 1 2 75 76 77 CONECT 2 3 78 79 CONECT 3 4 80 81 CONECT 4 5 82 83 CONECT 5 6 84 85 CONECT 6 7 7 86 CONECT 7 8 87 CONECT 8 9 88 89 CONECT 9 10 10 90 CONECT 10 11 91 CONECT 11 12 12 92 CONECT 12 13 93 CONECT 13 14 14 94 CONECT 14 15 95 CONECT 15 16 67 96 CONECT 16 17 CONECT 17 18 97 98 CONECT 18 19 20 99 CONECT 19 100 101 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 102 103 CONECT 24 25 40 104 CONECT 25 26 105 106 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 107 CONECT 30 31 CONECT 31 32 108 109 CONECT 32 33 34 110 CONECT 33 111 CONECT 34 35 112 113 CONECT 35 36 CONECT 36 37 37 38 39 CONECT 38 114 CONECT 39 115 CONECT 40 41 CONECT 41 42 42 43 CONECT 43 44 116 117 CONECT 44 45 118 119 CONECT 45 46 120 121 CONECT 46 47 122 123 CONECT 47 48 124 125 CONECT 48 49 126 127 CONECT 49 50 128 129 CONECT 50 51 130 131 CONECT 51 52 132 133 CONECT 52 53 134 135 CONECT 53 54 136 137 CONECT 54 55 138 139 CONECT 55 56 140 141 CONECT 56 57 142 143 CONECT 57 58 144 145 CONECT 58 59 146 147 CONECT 59 60 148 149 CONECT 60 61 150 151 CONECT 61 62 152 153 CONECT 62 63 154 155 CONECT 63 64 65 156 CONECT 64 157 158 159 CONECT 65 66 160 161 CONECT 66 162 163 164 CONECT 67 68 69 165 CONECT 68 166 CONECT 69 70 167 168 CONECT 70 71 169 170 CONECT 71 72 171 172 CONECT 72 73 73 74 CONECT 74 173 END SMILES for HMDB0274716 (PGP(LTE4/a-25:0))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](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)[C@@H](O)CCCC(O)=O INCHI for HMDB0274716 (PGP(LTE4/a-25:0))InChI=1S/C54H99NO16P2S/c1-4-6-7-8-9-10-11-21-24-27-30-33-38-51(50(57)37-35-39-52(58)59)74-45-49(55)54(61)67-43-48(44-70-73(65,66)69-42-47(56)41-68-72(62,63)64)71-53(60)40-34-31-28-25-22-19-17-15-13-12-14-16-18-20-23-26-29-32-36-46(3)5-2/h9-10,21,24,27,30,33,38,46-51,56-57H,4-8,11-20,22-23,25-26,28-29,31-32,34-37,39-45,55H2,1-3H3,(H,58,59)(H,65,66)(H2,62,63,64)/b10-9-,24-21-,30-27+,38-33+/t46?,47-,48+,49-,50-,51+/m0/s1 3D Structure for HMDB0274716 (PGP(LTE4/a-25:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H99NO16P2S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1112.38 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1111.615981282 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)-2-[(22-methyltetracosanoyl)oxy]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-{[hydroxy((2S)-2-hydroxy-3-(phosphonooxy)propoxy)phosphoryl]oxy}-2-[(22-methyltetracosanoyl)oxy]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](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)[C@@H](O)CCCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H99NO16P2S/c1-4-6-7-8-9-10-11-21-24-27-30-33-38-51(50(57)37-35-39-52(58)59)74-45-49(55)54(61)67-43-48(44-70-73(65,66)69-42-47(56)41-68-72(62,63)64)71-53(60)40-34-31-28-25-22-19-17-15-13-12-14-16-18-20-23-26-29-32-36-46(3)5-2/h9-10,21,24,27,30,33,38,46-51,56-57H,4-8,11-20,22-23,25-26,28-29,31-32,34-37,39-45,55H2,1-3H3,(H,58,59)(H,65,66)(H2,62,63,64)/b10-9-,24-21-,30-27+,38-33+/t46?,47-,48+,49-,50-,51+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZBAPBENIHZTBTC-XPUXNRHLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
