Showing metabocard for PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0) (HMDB0274618)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-13 01:53:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 19:59:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0274618 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0) 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(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0), in particular, consists of one chain of one Lipoxin A4 at the C-1 position and one chain of 18-methyleicosanoyl 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 HMDB0274618 (PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0))PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0) Mrv1652309132103532D 67 66 0 0 1 0 999 V2000 -3.8020 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 0.7720 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 1.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 0.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8989 1.1846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6134 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 0.8108 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 1.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 0.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 1.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 1.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 1.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -0.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9403 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6544 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3686 0.7695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3686 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0827 0.3564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0827 -0.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7968 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5109 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2250 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9391 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6532 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4782 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1923 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9065 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6206 0.3564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.6206 -0.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3347 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0489 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7630 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4771 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1912 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0801 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2225 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9366 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6507 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3648 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0789 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7930 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5071 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2212 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9354 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6495 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3636 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3636 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0777 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 8 16 1 0 0 0 0 8 15 1 6 0 0 0 9 8 1 0 0 0 0 9 14 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 11 1 0 0 0 0 14 11 1 0 0 0 0 17 1 1 0 0 0 0 18 17 1 0 0 0 0 18 20 1 1 0 0 0 18 21 1 0 0 0 0 19 18 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 31 32 2 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 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 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 46 47 2 0 0 0 0 46 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 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 M END 3D MOL for HMDB0274618 (PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0))HMDB0274618 RDKit 3D PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0) 151150 0 0 0 0 0 0 0 0999 V2000 4.1532 -7.2481 3.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 -7.5504 4.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 -6.2209 5.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -6.4538 6.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 -5.2404 7.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 -4.2144 7.4299 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4114 -3.7677 6.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 -3.0713 8.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 -2.0910 7.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 -1.0037 8.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 -0.0430 8.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 0.0298 6.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 1.0335 6.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 1.0208 4.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 1.9811 4.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 2.0165 2.8227 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9673 0.7780 2.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 2.2555 2.7062 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3955 1.1822 3.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 2.4259 1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 3.5175 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 3.6916 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 2.5664 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 1.6782 -0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 2.4721 -2.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 1.5582 -3.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 0.1791 -2.9741 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2852 0.2683 -3.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 1.1447 -2.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3868 1.3428 -2.0524 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.9457 0.8519 -0.7208 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1456 0.4753 -3.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6813 2.9913 -2.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3011 3.2656 -3.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5559 4.7323 -3.6751 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3772 5.2560 -2.6811 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2760 5.5406 -3.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3807 5.1012 -4.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 6.0878 -4.5128 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.6119 6.2608 -3.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 7.6069 -5.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6772 5.3745 -5.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 -0.2911 -1.7604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 -1.3127 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 -1.8248 -2.8116 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -1.9001 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -2.2472 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -2.8713 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 -3.1323 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6084 -1.8627 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0126 -2.2190 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7966 -0.9544 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 -0.0760 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 1.1800 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8900 1.9986 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 2.4367 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 3.2559 -1.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 2.7296 -2.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8815 2.1683 -4.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 1.8252 -5.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 1.2578 -6.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 0.8898 -7.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 2.0769 -8.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 -0.2162 -7.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 -0.6709 -8.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 -6.9223 2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 -8.0890 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 -6.3764 3.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 -8.2552 4.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 -8.0253 5.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 -5.6928 4.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -5.6586 5.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1475 -6.9334 7.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 -7.2548 6.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 -4.8082 6.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -5.5218 8.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 -4.7436 8.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 -2.7842 6.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 -3.0198 9.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 -2.2112 6.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 -0.9802 9.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 0.7744 8.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2653 -0.7355 5.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 1.8012 6.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 0.2367 4.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 2.7737 4.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 2.7772 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 0.0837 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0327 3.2098 3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 1.2060 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 1.4289 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4681 2.5344 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 3.5553 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 4.5000 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 4.5769 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 4.0092 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 1.3887 -3.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 1.8309 -4.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 -0.5290 -3.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6964 -0.7411 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 0.4725 -4.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7194 0.7810 -4.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6982 2.8722 -4.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3107 2.7651 -3.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0415 4.8650 -4.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7757 5.4866 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5030 6.6042 -3.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7742 5.4969 -2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7074 7.9343 -5.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 4.8414 -4.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 -1.2709 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -2.8635 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 -2.9599 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -1.3302 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -2.2887 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 -3.8850 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 -3.6536 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 -3.8218 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 -1.2452 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -1.3196 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 -2.9094 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 -2.7187 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 -1.1982 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 -0.4083 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7053 -0.5901 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0776 0.2390 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6540 0.9175 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 1.8533 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5387 2.9032 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 1.4700 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 1.5582 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 2.9747 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 4.1637 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 3.8064 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 3.4886 -3.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 1.9010 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 1.1398 -3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 2.8505 -4.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 1.1381 -4.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4323 2.8072 -5.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 2.0103 -6.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1841 0.3572 -6.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 0.4776 -8.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 2.6902 -7.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 1.7235 -8.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 2.7536 -8.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 -1.0817 -6.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 0.0377 -6.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 -0.2780 -9.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -1.7849 -8.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 -0.3581 -8.0415 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 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 39 42 1 0 27 43 1 0 43 44 1 0 44 45 2 0 44 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 62 64 1 0 64 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 1 7 78 1 0 8 79 1 0 9 80 1 0 10 81 1 0 11 82 1 0 12 83 1 0 13 84 1 0 14 85 1 0 15 86 1 0 16 87 1 6 17 88 1 0 18 89 1 1 19 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 22 95 1 0 22 96 1 0 26 97 1 0 26 98 1 0 27 99 1 6 28100 1 0 28101 1 0 32102 1 0 34103 1 0 34104 1 0 35105 1 6 36106 1 0 37107 1 0 37108 1 0 41109 1 0 42110 1 0 46111 1 0 46112 1 0 47113 1 0 47114 1 0 48115 1 0 48116 1 0 49117 1 0 49118 1 0 50119 1 0 50120 1 0 51121 1 0 51122 1 0 52123 1 0 52124 1 0 53125 1 0 53126 1 0 54127 1 0 54128 1 0 55129 1 0 55130 1 0 56131 1 0 56132 1 0 57133 1 0 57134 1 0 58135 1 0 58136 1 0 59137 1 0 59138 1 0 60139 1 0 60140 1 0 61141 1 0 61142 1 0 62143 1 0 63144 1 0 63145 1 0 63146 1 0 64147 1 0 64148 1 0 65149 1 0 65150 1 0 65151 1 0 M END 3D SDF for HMDB0274618 (PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0))PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0) Mrv1652309132103532D 67 66 0 0 1 0 999 V2000 -3.8020 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 0.7720 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 1.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 0.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8989 1.1846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6134 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 0.8108 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 1.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 0.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 1.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 1.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 1.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -0.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9403 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6544 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3686 0.7695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3686 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0827 0.3564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0827 -0.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7968 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5109 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2250 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9391 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6532 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4782 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1923 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9065 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6206 0.3564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.6206 -0.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3347 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0489 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7630 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4771 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1912 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0801 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2225 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9366 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6507 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3648 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0789 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7930 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5071 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2212 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9354 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6495 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3636 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3636 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0777 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 8 16 1 0 0 0 0 8 15 1 6 0 0 0 9 8 1 0 0 0 0 9 14 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 11 1 0 0 0 0 14 11 1 0 0 0 0 17 1 1 0 0 0 0 18 17 1 0 0 0 0 18 20 1 1 0 0 0 18 21 1 0 0 0 0 19 18 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 31 32 2 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 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 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 46 47 2 0 0 0 0 46 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 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 M END > <DATABASE_ID> HMDB0274618 > <DATABASE_NAME> hmdb > <SMILES> [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC[C@@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@H](O)CCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC > <INCHI_IDENTIFIER> InChI=1S/C47H86O16P2/c1-4-6-23-30-41(48)31-25-20-17-18-21-26-32-44(50)45(51)33-28-35-46(52)59-38-43(39-62-65(57,58)61-37-42(49)36-60-64(54,55)56)63-47(53)34-27-22-16-14-12-10-8-7-9-11-13-15-19-24-29-40(3)5-2/h17-18,20-21,25-26,31-32,40-45,48-51H,4-16,19,22-24,27-30,33-39H2,1-3H3,(H,57,58)(H2,54,55,56)/b20-17-,21-18+,31-25+,32-26+/t40?,41-,42+,43-,44-,45-/m1/s1 > <INCHI_KEY> PJAMPZOITLBFKX-HJFPCJASSA-N > <FORMULA> C47H86O16P2 > <MOLECULAR_WEIGHT> 969.137 > <EXACT_MASS> 968.539110685 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 151 > <JCHEM_AVERAGE_POLARIZABILITY> 109.99637083137273 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(18-methylicosanoyl)oxy]-3-{[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid > <ALOGPS_LOGP> 6.41 > <JCHEM_LOGP> 9.672841536666667 > <ALOGPS_LOGS> -6.31 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 2.0403112277774422 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.3552831598522843 > <JCHEM_PKA_STRONGEST_BASIC> -1.5764806040066603 > <JCHEM_POLAR_SURFACE_AREA> 256.03999999999996 > <JCHEM_REFRACTIVITY> 256.39730000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 46 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.71e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(18-methylicosanoyl)oxy]-3-{[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy)phosphoryl]oxy}propoxyphosphonic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0274618 (PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0))HMDB0274618 RDKit 3D PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0) 151150 0 0 0 0 0 0 0 0999 V2000 4.1532 -7.2481 3.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 -7.5504 4.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 -6.2209 5.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -6.4538 6.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 -5.2404 7.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 -4.2144 7.4299 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4114 -3.7677 6.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 -3.0713 8.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 -2.0910 7.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 -1.0037 8.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 -0.0430 8.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 0.0298 6.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 1.0335 6.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 1.0208 4.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 1.9811 4.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 2.0165 2.8227 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9673 0.7780 2.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 2.2555 2.7062 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3955 1.1822 3.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 2.4259 1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 3.5175 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 3.6916 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 2.5664 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 1.6782 -0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 2.4721 -2.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 1.5582 -3.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 0.1791 -2.9741 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2852 0.2683 -3.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 1.1447 -2.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3868 1.3428 -2.0524 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.9457 0.8519 -0.7208 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1456 0.4753 -3.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6813 2.9913 -2.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3011 3.2656 -3.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5559 4.7323 -3.6751 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3772 5.2560 -2.6811 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2760 5.5406 -3.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3807 5.1012 -4.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 6.0878 -4.5128 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.6119 6.2608 -3.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 7.6069 -5.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6772 5.3745 -5.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 -0.2911 -1.7604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 -1.3127 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 -1.8248 -2.8116 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -1.9001 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -2.2472 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -2.8713 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 -3.1323 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6084 -1.8627 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0126 -2.2190 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7966 -0.9544 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 -0.0760 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 1.1800 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8900 1.9986 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 2.4367 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 3.2559 -1.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 2.7296 -2.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8815 2.1683 -4.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 1.8252 -5.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 1.2578 -6.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 0.8898 -7.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 2.0769 -8.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 -0.2162 -7.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 -0.6709 -8.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 -6.9223 2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 -8.0890 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 -6.3764 3.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 -8.2552 4.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 -8.0253 5.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 -5.6928 4.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -5.6586 5.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1475 -6.9334 7.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 -7.2548 6.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 -4.8082 6.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -5.5218 8.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 -4.7436 8.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 -2.7842 6.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 -3.0198 9.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 -2.2112 6.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 -0.9802 9.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 0.7744 8.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2653 -0.7355 5.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 1.8012 6.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 0.2367 4.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 2.7737 4.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 2.7772 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 0.0837 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0327 3.2098 3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 1.2060 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 1.4289 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4681 2.5344 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 3.5553 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 4.5000 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 4.5769 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 4.0092 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 1.3887 -3.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 1.8309 -4.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 -0.5290 -3.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6964 -0.7411 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 0.4725 -4.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7194 0.7810 -4.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6982 2.8722 -4.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3107 2.7651 -3.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0415 4.8650 -4.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7757 5.4866 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5030 6.6042 -3.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7742 5.4969 -2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7074 7.9343 -5.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 4.8414 -4.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 -1.2709 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -2.8635 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 -2.9599 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -1.3302 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -2.2887 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 -3.8850 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 -3.6536 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 -3.8218 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 -1.2452 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -1.3196 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 -2.9094 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 -2.7187 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 -1.1982 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 -0.4083 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7053 -0.5901 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0776 0.2390 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6540 0.9175 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 1.8533 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5387 2.9032 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 1.4700 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 1.5582 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 2.9747 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 4.1637 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 3.8064 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 3.4886 -3.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 1.9010 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 1.1398 -3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 2.8505 -4.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 1.1381 -4.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4323 2.8072 -5.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 2.0103 -6.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1841 0.3572 -6.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 0.4776 -8.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 2.6902 -7.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 1.7235 -8.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 2.7536 -8.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 -1.0817 -6.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 0.0377 -6.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 -0.2780 -9.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -1.7849 -8.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 -0.3581 -8.0415 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 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 39 42 1 0 27 43 1 0 43 44 1 0 44 45 2 0 44 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 62 64 1 0 64 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 1 7 78 1 0 8 79 1 0 9 80 1 0 10 81 1 0 11 82 1 0 12 83 1 0 13 84 1 0 14 85 1 0 15 86 1 0 16 87 1 6 17 88 1 0 18 89 1 1 19 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 22 95 1 0 22 96 1 0 26 97 1 0 26 98 1 0 27 99 1 6 28100 1 0 28101 1 0 32102 1 0 34103 1 0 34104 1 0 35105 1 6 36106 1 0 37107 1 0 37108 1 0 41109 1 0 42110 1 0 46111 1 0 46112 1 0 47113 1 0 47114 1 0 48115 1 0 48116 1 0 49117 1 0 49118 1 0 50119 1 0 50120 1 0 51121 1 0 51122 1 0 52123 1 0 52124 1 0 53125 1 0 53126 1 0 54127 1 0 54128 1 0 55129 1 0 55130 1 0 56131 1 0 56132 1 0 57133 1 0 57134 1 0 58135 1 0 58136 1 0 59137 1 0 59138 1 0 60139 1 0 60140 1 0 61141 1 0 61142 1 0 62143 1 0 63144 1 0 63145 1 0 63146 1 0 64147 1 0 64148 1 0 65149 1 0 65150 1 0 65151 1 0 M END PDB for HMDB0274618 (PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0))HEADER PROTEIN 13-SEP-21 NONE TITLE NULL COMPND MOLECULE: PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0) SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-SEP-21 0 HETATM 1 O UNK 0 -7.097 0.673 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 -1.790 0.671 0.000 0.00 0.00 O+0 HETATM 3 P UNK 0 -0.457 1.441 0.000 0.00 0.00 P+0 HETATM 4 O UNK 0 -1.227 2.775 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 0.313 0.107 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 0.877 2.211 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 2.211 1.441 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.545 2.211 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.878 1.441 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 8.806 0.743 0.000 0.00 0.00 O+0 HETATM 11 P UNK 0 7.473 1.513 0.000 0.00 0.00 P+0 HETATM 12 O UNK 0 8.242 2.848 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 6.702 0.180 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 6.138 2.284 0.000 0.00 0.00 O+0 HETATM 15 H UNK 0 4.315 3.545 0.000 0.00 0.00 H+0 HETATM 16 O UNK 0 2.775 3.545 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -5.781 1.440 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.447 0.670 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.113 1.440 0.000 0.00 0.00 C+0 HETATM 20 H UNK 0 -3.677 -0.663 0.000 0.00 0.00 H+0 HETATM 21 O UNK 0 -5.217 -0.663 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -8.423 1.436 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -8.423 2.876 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -9.756 0.665 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -11.089 1.436 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -12.422 0.665 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -13.755 1.436 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -13.755 2.876 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -15.088 0.665 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -15.088 -0.775 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -16.421 1.436 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -17.754 0.665 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -19.087 1.436 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -20.420 0.665 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -21.753 1.436 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -23.293 1.436 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -24.626 0.665 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -25.959 1.436 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -27.292 0.665 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -27.292 -0.775 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -28.625 1.436 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -29.958 0.665 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -31.291 1.436 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -32.624 0.665 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -33.957 1.436 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.551 -1.433 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -6.551 -2.873 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -7.884 -0.662 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -9.217 -1.433 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -10.550 -0.662 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.883 -1.433 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -13.216 -0.662 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -14.549 -1.433 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -15.882 -0.662 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -17.215 -1.433 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -18.548 -0.662 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -19.881 -1.433 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -21.214 -0.662 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -22.547 -1.433 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -23.880 -0.662 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -25.213 -1.433 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -26.546 -0.662 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -27.879 -1.433 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -29.212 -0.662 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -30.545 -1.433 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -30.545 0.106 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -31.878 -0.665 0.000 0.00 0.00 C+0 CONECT 1 22 17 CONECT 2 19 3 CONECT 3 2 4 5 6 CONECT 4 3 CONECT 5 3 CONECT 6 3 7 CONECT 7 6 8 CONECT 8 7 16 15 9 CONECT 9 8 14 CONECT 10 11 CONECT 11 10 12 13 14 CONECT 12 11 CONECT 13 11 CONECT 14 9 11 CONECT 15 8 CONECT 16 8 CONECT 17 1 18 CONECT 18 17 20 21 19 CONECT 19 2 18 CONECT 20 18 CONECT 21 18 46 CONECT 22 1 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 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 40 41 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 CONECT 46 21 47 48 CONECT 47 46 CONECT 48 46 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 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 MASTER 0 0 0 0 0 0 0 0 67 0 132 0 END 3D PDB for HMDB0274618 (PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0))COMPND HMDB0274618 HETATM 1 C1 UNL 1 4.153 -7.248 3.258 1.00 0.00 C HETATM 2 C2 UNL 1 3.496 -7.550 4.579 1.00 0.00 C HETATM 3 C3 UNL 1 3.015 -6.221 5.175 1.00 0.00 C HETATM 4 C4 UNL 1 2.355 -6.454 6.496 1.00 0.00 C HETATM 5 C5 UNL 1 1.791 -5.240 7.155 1.00 0.00 C HETATM 6 C6 UNL 1 2.828 -4.214 7.430 1.00 0.00 C HETATM 7 O1 UNL 1 3.411 -3.768 6.265 1.00 0.00 O HETATM 8 C7 UNL 1 2.317 -3.071 8.237 1.00 0.00 C HETATM 9 C8 UNL 1 1.560 -2.091 7.711 1.00 0.00 C HETATM 10 C9 UNL 1 1.095 -1.004 8.560 1.00 0.00 C HETATM 11 C10 UNL 1 0.364 -0.043 8.072 1.00 0.00 C HETATM 12 C11 UNL 1 -0.042 0.030 6.684 1.00 0.00 C HETATM 13 C12 UNL 1 -0.799 1.034 6.225 1.00 0.00 C HETATM 14 C13 UNL 1 -1.158 1.021 4.802 1.00 0.00 C HETATM 15 C14 UNL 1 -1.905 1.981 4.280 1.00 0.00 C HETATM 16 C15 UNL 1 -2.304 2.017 2.823 1.00 0.00 C HETATM 17 O2 UNL 1 -1.967 0.778 2.266 1.00 0.00 O HETATM 18 C16 UNL 1 -3.749 2.256 2.706 1.00 0.00 C HETATM 19 O3 UNL 1 -4.396 1.182 3.374 1.00 0.00 O HETATM 20 C17 UNL 1 -4.326 2.426 1.383 1.00 0.00 C HETATM 21 C18 UNL 1 -3.969 3.518 0.479 1.00 0.00 C HETATM 22 C19 UNL 1 -2.630 3.692 -0.099 1.00 0.00 C HETATM 23 C20 UNL 1 -2.162 2.566 -0.978 1.00 0.00 C HETATM 24 O4 UNL 1 -1.421 1.678 -0.514 1.00 0.00 O HETATM 25 O5 UNL 1 -2.517 2.472 -2.294 1.00 0.00 O HETATM 26 C21 UNL 1 -2.218 1.558 -3.257 1.00 0.00 C HETATM 27 C22 UNL 1 -2.793 0.179 -2.974 1.00 0.00 C HETATM 28 C23 UNL 1 -4.285 0.268 -3.048 1.00 0.00 C HETATM 29 O6 UNL 1 -4.705 1.145 -2.060 1.00 0.00 O HETATM 30 P1 UNL 1 -6.387 1.343 -2.052 1.00 0.00 P HETATM 31 O7 UNL 1 -6.946 0.852 -0.721 1.00 0.00 O HETATM 32 O8 UNL 1 -7.146 0.475 -3.267 1.00 0.00 O HETATM 33 O9 UNL 1 -6.681 2.991 -2.266 1.00 0.00 O HETATM 34 C24 UNL 1 -7.301 3.266 -3.482 1.00 0.00 C HETATM 35 C25 UNL 1 -7.556 4.732 -3.675 1.00 0.00 C HETATM 36 O10 UNL 1 -8.377 5.256 -2.681 1.00 0.00 O HETATM 37 C26 UNL 1 -6.276 5.541 -3.667 1.00 0.00 C HETATM 38 O11 UNL 1 -5.381 5.101 -4.631 1.00 0.00 O HETATM 39 P2 UNL 1 -3.996 6.088 -4.513 1.00 0.00 P HETATM 40 O12 UNL 1 -3.612 6.261 -3.048 1.00 0.00 O HETATM 41 O13 UNL 1 -4.367 7.607 -5.129 1.00 0.00 O HETATM 42 O14 UNL 1 -2.677 5.374 -5.292 1.00 0.00 O HETATM 43 O15 UNL 1 -2.289 -0.291 -1.760 1.00 0.00 O HETATM 44 C27 UNL 1 -1.377 -1.313 -1.725 1.00 0.00 C HETATM 45 O16 UNL 1 -0.987 -1.825 -2.812 1.00 0.00 O HETATM 46 C28 UNL 1 -0.771 -1.900 -0.495 1.00 0.00 C HETATM 47 C29 UNL 1 0.684 -2.247 -0.835 1.00 0.00 C HETATM 48 C30 UNL 1 1.432 -2.871 0.279 1.00 0.00 C HETATM 49 C31 UNL 1 2.866 -3.132 -0.152 1.00 0.00 C HETATM 50 C32 UNL 1 3.608 -1.863 -0.472 1.00 0.00 C HETATM 51 C33 UNL 1 5.013 -2.219 -0.917 1.00 0.00 C HETATM 52 C34 UNL 1 5.797 -0.954 -1.238 1.00 0.00 C HETATM 53 C35 UNL 1 5.986 -0.076 -0.051 1.00 0.00 C HETATM 54 C36 UNL 1 6.712 1.180 -0.479 1.00 0.00 C HETATM 55 C37 UNL 1 5.890 1.999 -1.487 1.00 0.00 C HETATM 56 C38 UNL 1 4.611 2.437 -0.900 1.00 0.00 C HETATM 57 C39 UNL 1 3.745 3.256 -1.762 1.00 0.00 C HETATM 58 C40 UNL 1 3.095 2.730 -2.964 1.00 0.00 C HETATM 59 C41 UNL 1 3.881 2.168 -4.098 1.00 0.00 C HETATM 60 C42 UNL 1 2.860 1.825 -5.236 1.00 0.00 C HETATM 61 C43 UNL 1 3.640 1.258 -6.367 1.00 0.00 C HETATM 62 C44 UNL 1 2.770 0.890 -7.552 1.00 0.00 C HETATM 63 C45 UNL 1 2.037 2.077 -8.101 1.00 0.00 C HETATM 64 C46 UNL 1 1.838 -0.216 -7.132 1.00 0.00 C HETATM 65 C47 UNL 1 0.926 -0.671 -8.225 1.00 0.00 C HETATM 66 H1 UNL 1 3.377 -6.922 2.522 1.00 0.00 H HETATM 67 H2 UNL 1 4.755 -8.089 2.888 1.00 0.00 H HETATM 68 H3 UNL 1 4.845 -6.376 3.463 1.00 0.00 H HETATM 69 H4 UNL 1 2.644 -8.255 4.424 1.00 0.00 H HETATM 70 H5 UNL 1 4.225 -8.025 5.254 1.00 0.00 H HETATM 71 H6 UNL 1 2.392 -5.693 4.455 1.00 0.00 H HETATM 72 H7 UNL 1 3.970 -5.659 5.346 1.00 0.00 H HETATM 73 H8 UNL 1 3.147 -6.933 7.160 1.00 0.00 H HETATM 74 H9 UNL 1 1.556 -7.255 6.384 1.00 0.00 H HETATM 75 H10 UNL 1 1.002 -4.808 6.481 1.00 0.00 H HETATM 76 H11 UNL 1 1.228 -5.522 8.103 1.00 0.00 H HETATM 77 H12 UNL 1 3.645 -4.744 8.003 1.00 0.00 H HETATM 78 H13 UNL 1 3.335 -2.784 6.171 1.00 0.00 H HETATM 79 H14 UNL 1 2.565 -3.020 9.275 1.00 0.00 H HETATM 80 H15 UNL 1 1.358 -2.211 6.665 1.00 0.00 H HETATM 81 H16 UNL 1 1.363 -0.980 9.629 1.00 0.00 H HETATM 82 H17 UNL 1 0.021 0.774 8.727 1.00 0.00 H HETATM 83 H18 UNL 1 0.265 -0.735 5.992 1.00 0.00 H HETATM 84 H19 UNL 1 -1.118 1.801 6.886 1.00 0.00 H HETATM 85 H20 UNL 1 -0.827 0.237 4.139 1.00 0.00 H HETATM 86 H21 UNL 1 -2.245 2.774 4.920 1.00 0.00 H HETATM 87 H22 UNL 1 -1.642 2.777 2.390 1.00 0.00 H HETATM 88 H23 UNL 1 -2.636 0.084 2.414 1.00 0.00 H HETATM 89 H24 UNL 1 -4.033 3.210 3.298 1.00 0.00 H HETATM 90 H25 UNL 1 -5.375 1.206 3.147 1.00 0.00 H HETATM 91 H26 UNL 1 -4.337 1.429 0.796 1.00 0.00 H HETATM 92 H27 UNL 1 -5.468 2.534 1.549 1.00 0.00 H HETATM 93 H28 UNL 1 -4.691 3.555 -0.423 1.00 0.00 H HETATM 94 H29 UNL 1 -4.245 4.500 1.018 1.00 0.00 H HETATM 95 H30 UNL 1 -2.672 4.577 -0.849 1.00 0.00 H HETATM 96 H31 UNL 1 -1.852 4.009 0.594 1.00 0.00 H HETATM 97 H32 UNL 1 -1.117 1.389 -3.389 1.00 0.00 H HETATM 98 H33 UNL 1 -2.569 1.831 -4.281 1.00 0.00 H HETATM 99 H34 UNL 1 -2.380 -0.529 -3.772 1.00 0.00 H HETATM 100 H35 UNL 1 -4.696 -0.741 -2.754 1.00 0.00 H HETATM 101 H36 UNL 1 -4.669 0.472 -4.048 1.00 0.00 H HETATM 102 H37 UNL 1 -6.719 0.781 -4.130 1.00 0.00 H HETATM 103 H38 UNL 1 -6.698 2.872 -4.307 1.00 0.00 H HETATM 104 H39 UNL 1 -8.311 2.765 -3.467 1.00 0.00 H HETATM 105 H40 UNL 1 -8.041 4.865 -4.669 1.00 0.00 H HETATM 106 H41 UNL 1 -7.776 5.487 -1.913 1.00 0.00 H HETATM 107 H42 UNL 1 -6.503 6.604 -3.876 1.00 0.00 H HETATM 108 H43 UNL 1 -5.774 5.497 -2.682 1.00 0.00 H HETATM 109 H44 UNL 1 -3.707 7.934 -5.803 1.00 0.00 H HETATM 110 H45 UNL 1 -2.107 4.841 -4.654 1.00 0.00 H HETATM 111 H46 UNL 1 -0.866 -1.271 0.382 1.00 0.00 H HETATM 112 H47 UNL 1 -1.279 -2.864 -0.302 1.00 0.00 H HETATM 113 H48 UNL 1 0.706 -2.960 -1.695 1.00 0.00 H HETATM 114 H49 UNL 1 1.201 -1.330 -1.184 1.00 0.00 H HETATM 115 H50 UNL 1 1.398 -2.289 1.224 1.00 0.00 H HETATM 116 H51 UNL 1 1.020 -3.885 0.536 1.00 0.00 H HETATM 117 H52 UNL 1 3.426 -3.654 0.654 1.00 0.00 H HETATM 118 H53 UNL 1 2.875 -3.822 -1.022 1.00 0.00 H HETATM 119 H54 UNL 1 3.715 -1.245 0.465 1.00 0.00 H HETATM 120 H55 UNL 1 3.068 -1.320 -1.250 1.00 0.00 H HETATM 121 H56 UNL 1 4.987 -2.909 -1.770 1.00 0.00 H HETATM 122 H57 UNL 1 5.528 -2.719 -0.080 1.00 0.00 H HETATM 123 H58 UNL 1 6.788 -1.198 -1.645 1.00 0.00 H HETATM 124 H59 UNL 1 5.229 -0.408 -2.012 1.00 0.00 H HETATM 125 H60 UNL 1 6.705 -0.590 0.650 1.00 0.00 H HETATM 126 H61 UNL 1 5.078 0.239 0.471 1.00 0.00 H HETATM 127 H62 UNL 1 7.654 0.918 -0.983 1.00 0.00 H HETATM 128 H63 UNL 1 6.939 1.853 0.357 1.00 0.00 H HETATM 129 H64 UNL 1 6.539 2.903 -1.671 1.00 0.00 H HETATM 130 H65 UNL 1 5.829 1.470 -2.405 1.00 0.00 H HETATM 131 H66 UNL 1 3.978 1.558 -0.558 1.00 0.00 H HETATM 132 H67 UNL 1 4.796 2.975 0.088 1.00 0.00 H HETATM 133 H68 UNL 1 4.399 4.164 -2.097 1.00 0.00 H HETATM 134 H69 UNL 1 2.953 3.806 -1.124 1.00 0.00 H HETATM 135 H70 UNL 1 2.329 3.489 -3.380 1.00 0.00 H HETATM 136 H71 UNL 1 2.360 1.901 -2.622 1.00 0.00 H HETATM 137 H72 UNL 1 4.301 1.140 -3.868 1.00 0.00 H HETATM 138 H73 UNL 1 4.651 2.850 -4.448 1.00 0.00 H HETATM 139 H74 UNL 1 2.159 1.138 -4.749 1.00 0.00 H HETATM 140 H75 UNL 1 2.432 2.807 -5.498 1.00 0.00 H HETATM 141 H76 UNL 1 4.405 2.010 -6.664 1.00 0.00 H HETATM 142 H77 UNL 1 4.184 0.357 -6.031 1.00 0.00 H HETATM 143 H78 UNL 1 3.436 0.478 -8.330 1.00 0.00 H HETATM 144 H79 UNL 1 1.542 2.690 -7.315 1.00 0.00 H HETATM 145 H80 UNL 1 1.316 1.723 -8.862 1.00 0.00 H HETATM 146 H81 UNL 1 2.783 2.754 -8.594 1.00 0.00 H HETATM 147 H82 UNL 1 2.488 -1.082 -6.835 1.00 0.00 H HETATM 148 H83 UNL 1 1.265 0.038 -6.195 1.00 0.00 H HETATM 149 H84 UNL 1 1.281 -0.278 -9.189 1.00 0.00 H HETATM 150 H85 UNL 1 0.879 -1.785 -8.333 1.00 0.00 H HETATM 151 H86 UNL 1 -0.130 -0.358 -8.042 1.00 0.00 H CONECT 1 2 66 67 68 CONECT 2 3 69 70 CONECT 3 4 71 72 CONECT 4 5 73 74 CONECT 5 6 75 76 CONECT 6 7 8 77 CONECT 7 78 CONECT 8 9 9 79 CONECT 9 10 80 CONECT 10 11 11 81 CONECT 11 12 82 CONECT 12 13 13 83 CONECT 13 14 84 CONECT 14 15 15 85 CONECT 15 16 86 CONECT 16 17 18 87 CONECT 17 88 CONECT 18 19 20 89 CONECT 19 90 CONECT 20 21 91 92 CONECT 21 22 93 94 CONECT 22 23 95 96 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 97 98 CONECT 27 28 43 99 CONECT 28 29 100 101 CONECT 29 30 CONECT 30 31 31 32 33 CONECT 32 102 CONECT 33 34 CONECT 34 35 103 104 CONECT 35 36 37 105 CONECT 36 106 CONECT 37 38 107 108 CONECT 38 39 CONECT 39 40 40 41 42 CONECT 41 109 CONECT 42 110 CONECT 43 44 CONECT 44 45 45 46 CONECT 46 47 111 112 CONECT 47 48 113 114 CONECT 48 49 115 116 CONECT 49 50 117 118 CONECT 50 51 119 120 CONECT 51 52 121 122 CONECT 52 53 123 124 CONECT 53 54 125 126 CONECT 54 55 127 128 CONECT 55 56 129 130 CONECT 56 57 131 132 CONECT 57 58 133 134 CONECT 58 59 135 136 CONECT 59 60 137 138 CONECT 60 61 139 140 CONECT 61 62 141 142 CONECT 62 63 64 143 CONECT 63 144 145 146 CONECT 64 65 147 148 CONECT 65 149 150 151 END SMILES for HMDB0274618 (PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0))[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC[C@@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@H](O)CCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC INCHI for HMDB0274618 (PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0))InChI=1S/C47H86O16P2/c1-4-6-23-30-41(48)31-25-20-17-18-21-26-32-44(50)45(51)33-28-35-46(52)59-38-43(39-62-65(57,58)61-37-42(49)36-60-64(54,55)56)63-47(53)34-27-22-16-14-12-10-8-7-9-11-13-15-19-24-29-40(3)5-2/h17-18,20-21,25-26,31-32,40-45,48-51H,4-16,19,22-24,27-30,33-39H2,1-3H3,(H,57,58)(H2,54,55,56)/b20-17-,21-18+,31-25+,32-26+/t40?,41-,42+,43-,44-,45-/m1/s1 3D Structure for HMDB0274618 (PGP(20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)/a-21:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C47H86O16P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 969.137 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 968.539110685 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(18-methylicosanoyl)oxy]-3-{[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(18-methylicosanoyl)oxy]-3-{[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy)phosphoryl]oxy}propoxyphosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC[C@@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@H](O)CCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C47H86O16P2/c1-4-6-23-30-41(48)31-25-20-17-18-21-26-32-44(50)45(51)33-28-35-46(52)59-38-43(39-62-65(57,58)61-37-42(49)36-60-64(54,55)56)63-47(53)34-27-22-16-14-12-10-8-7-9-11-13-15-19-24-29-40(3)5-2/h17-18,20-21,25-26,31-32,40-45,48-51H,4-16,19,22-24,27-30,33-39H2,1-3H3,(H,57,58)(H2,54,55,56)/b20-17-,21-18+,31-25+,32-26+/t40?,41-,42+,43-,44-,45-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PJAMPZOITLBFKX-HJFPCJASSA-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 |
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Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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