Showing metabocard for PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)) (HMDB0281607)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Predicted | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-13 17:10:34 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 20:03:14 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0281607 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)) is an oxidized phosphatidylserine (PS). Oxidized phosphatidylserines are glycerophospholipids in which a phosphorylserine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylserines belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)), in particular, consists of one chain of one 14-hydroxy-docosahexaenoyl at the C-1 position and one chain of 9Z-octadecenoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PSs can be synthesized via three different routes. In one route, the oxidized PS is synthetized de novo following the same mechanisms as for PSs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PS backbone, mainly through the action of LOX (PMID: 33329396 ). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0281607 (PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)))PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)) Mrv1652309132119102D 60 59 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 -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 -0.9591 0.3596 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 -0.6571 1.4866 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 0.4699 1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 1.1846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8987 2.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -0.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 1.1847 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 -7.4794 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1936 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9077 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7327 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4468 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1609 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9859 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7000 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4141 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1282 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1282 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8423 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5565 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3815 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0956 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8097 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6347 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3488 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0629 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 -10.0475 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7616 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4757 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1898 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9039 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6180 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3321 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0462 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7604 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 3 1 0 0 0 0 6 42 1 0 0 0 0 7 4 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 6 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 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 32 34 1 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 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 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 M END 3D MOL for HMDB0281607 (PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)))HMDB0281607 RDKit 3D PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)) 135134 0 0 0 0 0 0 0 0999 V2000 3.8756 -1.4069 2.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 -1.1920 1.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0514 -1.8526 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -1.2902 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 0.1587 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7149 0.2639 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8378 0.8579 -2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 1.5245 -3.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 0.7902 -4.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 -0.5417 -4.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 1.4933 -5.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 1.8219 -6.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 2.5401 -7.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 2.9111 -7.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 2.6968 -6.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 1.8857 -7.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 0.8164 -7.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 0.1493 -6.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 -1.1583 -6.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -1.5013 -5.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -0.5619 -4.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 -1.2604 -2.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 -0.4366 -1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 -1.0147 -0.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 0.9404 -1.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 1.8058 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 1.5557 0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5820 1.4332 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 2.6775 -0.4026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5692 2.6733 -1.0402 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.0319 1.2382 -1.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 3.3167 -2.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 3.6423 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 4.3866 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2660 5.2020 0.2108 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3737 6.0574 0.9551 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9774 4.3182 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 4.3994 2.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9281 3.4040 0.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 2.3890 1.6507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 1.9084 2.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 0.6575 3.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 2.7359 4.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 3.0603 4.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 1.7897 4.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 0.8582 5.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -0.4357 5.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 -0.2371 6.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 -1.6045 6.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 -2.5099 7.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1206 -3.6304 6.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 -4.0948 5.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 -5.3943 5.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 -5.8186 3.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -4.8257 2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -5.3861 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 -4.4136 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1517 -3.9967 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1001 -5.1373 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0610 -1.3955 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 -2.3953 3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 -0.6359 3.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 -1.7772 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 -0.1404 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8352 -2.9437 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 -1.9405 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5513 0.6504 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 0.6379 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5748 -0.2110 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8782 0.8476 -3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9909 2.5963 -3.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 1.4564 -3.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 0.7507 -5.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -0.9858 -5.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 1.8132 -6.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 1.5410 -5.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2587 2.7889 -7.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 3.4644 -8.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 2.1500 -5.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 3.6233 -6.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 2.2709 -8.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 0.3044 -8.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 0.8324 -5.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -0.0672 -5.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -1.8718 -6.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5493 -2.4965 -5.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 0.4542 -4.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 -0.6008 -4.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 -1.5543 -2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 -2.1720 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 1.7305 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 2.8467 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 0.5088 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 0.9513 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 0.6846 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 3.6325 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 5.1282 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 3.7440 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0106 5.7731 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 6.6275 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 6.6019 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9589 2.5270 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 2.2864 4.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 3.7028 3.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 3.7423 3.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 3.5794 5.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 2.1059 5.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 1.2573 3.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 1.3179 6.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 0.7045 5.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 -1.0011 6.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 -1.0657 4.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6663 0.2470 7.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 0.3984 5.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -1.8632 5.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 -1.3347 6.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 -2.2467 8.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 -4.2918 7.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 -3.3574 4.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8285 -4.3502 5.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7584 -5.2728 5.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 -6.2174 5.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 -6.7942 3.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 -6.0591 3.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 -3.9136 2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 -4.5076 2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9254 -6.3601 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3128 -5.6120 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -4.8584 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -3.5050 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 -3.2741 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 -3.4094 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 -6.0305 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 -4.8701 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5307 -5.4401 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 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 2 0 17 18 1 0 18 19 1 0 19 20 2 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 2 0 37 39 1 0 27 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 2 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 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 10 74 1 0 11 75 1 0 12 76 1 0 13 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 20 86 1 0 21 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 26 91 1 0 26 92 1 0 27 93 1 1 28 94 1 0 28 95 1 0 32 96 1 0 34 97 1 0 34 98 1 0 35 99 1 6 36100 1 0 36101 1 0 39102 1 0 43103 1 0 43104 1 0 44105 1 0 44106 1 0 45107 1 0 45108 1 0 46109 1 0 46110 1 0 47111 1 0 47112 1 0 48113 1 0 48114 1 0 49115 1 0 49116 1 0 50117 1 0 51118 1 0 52119 1 0 52120 1 0 53121 1 0 53122 1 0 54123 1 0 54124 1 0 55125 1 0 55126 1 0 56127 1 0 56128 1 0 57129 1 0 57130 1 0 58131 1 0 58132 1 0 59133 1 0 59134 1 0 59135 1 0 M END 3D SDF for HMDB0281607 (PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)))PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)) Mrv1652309132119102D 60 59 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 -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 -0.9591 0.3596 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 -0.6571 1.4866 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 0.4699 1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 1.1846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8987 2.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -0.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 1.1847 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 -7.4794 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1936 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9077 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7327 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4468 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1609 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9859 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7000 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4141 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1282 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1282 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8423 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5565 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3815 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0956 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8097 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6347 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3488 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0629 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 -10.0475 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7616 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4757 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1898 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9039 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6180 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3321 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0462 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7604 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 3 1 0 0 0 0 6 42 1 0 0 0 0 7 4 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 6 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 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 32 34 1 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 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 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 M END > <DATABASE_ID> HMDB0281607 > <DATABASE_NAME> hmdb > <SMILES> [H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C46H76NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-22-25-29-33-37-45(50)58-42(39-56-59(53,54)57-40-43(47)46(51)52)38-55-44(49)36-32-28-24-21-19-18-20-23-27-31-35-41(48)34-30-26-10-8-6-4-2/h6,8,14-15,18-19,23-24,26-28,30-31,35,41-43,48H,3-5,7,9-13,16-17,20-22,25,29,32-34,36-40,47H2,1-2H3,(H,51,52)(H,53,54)/b8-6-,15-14-,19-18-,27-23-,28-24-,30-26-,35-31+/t41?,42-,43+/m1/s1 > <INCHI_KEY> OQJHVJQKPZTORW-YXOABSJYSA-N > <FORMULA> C46H76NO11P > <MOLECULAR_WEIGHT> 850.084 > <EXACT_MASS> 849.515599269 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 135 > <JCHEM_AVERAGE_POLARIZABILITY> 97.64982723991314 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-amino-3-({hydroxy[(2R)-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid > <ALOGPS_LOGP> 4.65 > <JCHEM_LOGP> 9.28568858179302 > <ALOGPS_LOGS> -7.02 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 2.1784669145465014 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.468326893860107 > <JCHEM_PKA_STRONGEST_BASIC> 9.376604467854554 > <JCHEM_POLAR_SURFACE_AREA> 191.90999999999997 > <JCHEM_REFRACTIVITY> 242.97350000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 41 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.17e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-amino-3-{[hydroxy((2R)-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0281607 (PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)))HMDB0281607 RDKit 3D PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)) 135134 0 0 0 0 0 0 0 0999 V2000 3.8756 -1.4069 2.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 -1.1920 1.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0514 -1.8526 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -1.2902 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 0.1587 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7149 0.2639 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8378 0.8579 -2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 1.5245 -3.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 0.7902 -4.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 -0.5417 -4.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 1.4933 -5.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 1.8219 -6.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 2.5401 -7.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 2.9111 -7.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 2.6968 -6.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 1.8857 -7.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 0.8164 -7.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 0.1493 -6.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 -1.1583 -6.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -1.5013 -5.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -0.5619 -4.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 -1.2604 -2.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 -0.4366 -1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 -1.0147 -0.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 0.9404 -1.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 1.8058 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 1.5557 0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5820 1.4332 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 2.6775 -0.4026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5692 2.6733 -1.0402 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.0319 1.2382 -1.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 3.3167 -2.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 3.6423 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 4.3866 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2660 5.2020 0.2108 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3737 6.0574 0.9551 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9774 4.3182 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 4.3994 2.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9281 3.4040 0.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 2.3890 1.6507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 1.9084 2.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 0.6575 3.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 2.7359 4.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 3.0603 4.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 1.7897 4.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 0.8582 5.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -0.4357 5.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 -0.2371 6.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 -1.6045 6.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 -2.5099 7.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1206 -3.6304 6.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 -4.0948 5.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 -5.3943 5.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 -5.8186 3.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -4.8257 2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -5.3861 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 -4.4136 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1517 -3.9967 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1001 -5.1373 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0610 -1.3955 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 -2.3953 3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 -0.6359 3.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 -1.7772 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 -0.1404 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8352 -2.9437 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 -1.9405 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5513 0.6504 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 0.6379 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5748 -0.2110 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8782 0.8476 -3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9909 2.5963 -3.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 1.4564 -3.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 0.7507 -5.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -0.9858 -5.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 1.8132 -6.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 1.5410 -5.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2587 2.7889 -7.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 3.4644 -8.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 2.1500 -5.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 3.6233 -6.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 2.2709 -8.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 0.3044 -8.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 0.8324 -5.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -0.0672 -5.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -1.8718 -6.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5493 -2.4965 -5.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 0.4542 -4.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 -0.6008 -4.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 -1.5543 -2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 -2.1720 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 1.7305 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 2.8467 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 0.5088 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 0.9513 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 0.6846 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 3.6325 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 5.1282 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 3.7440 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0106 5.7731 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 6.6275 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 6.6019 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9589 2.5270 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 2.2864 4.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 3.7028 3.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 3.7423 3.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 3.5794 5.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 2.1059 5.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 1.2573 3.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 1.3179 6.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 0.7045 5.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 -1.0011 6.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 -1.0657 4.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6663 0.2470 7.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 0.3984 5.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -1.8632 5.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 -1.3347 6.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 -2.2467 8.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 -4.2918 7.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 -3.3574 4.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8285 -4.3502 5.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7584 -5.2728 5.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 -6.2174 5.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 -6.7942 3.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 -6.0591 3.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 -3.9136 2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 -4.5076 2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9254 -6.3601 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3128 -5.6120 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -4.8584 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -3.5050 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 -3.2741 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 -3.4094 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 -6.0305 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 -4.8701 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5307 -5.4401 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 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 2 0 17 18 1 0 18 19 1 0 19 20 2 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 2 0 37 39 1 0 27 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 2 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 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 10 74 1 0 11 75 1 0 12 76 1 0 13 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 20 86 1 0 21 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 26 91 1 0 26 92 1 0 27 93 1 1 28 94 1 0 28 95 1 0 32 96 1 0 34 97 1 0 34 98 1 0 35 99 1 6 36100 1 0 36101 1 0 39102 1 0 43103 1 0 43104 1 0 44105 1 0 44106 1 0 45107 1 0 45108 1 0 46109 1 0 46110 1 0 47111 1 0 47112 1 0 48113 1 0 48114 1 0 49115 1 0 49116 1 0 50117 1 0 51118 1 0 52119 1 0 52120 1 0 53121 1 0 53122 1 0 54123 1 0 54124 1 0 55125 1 0 55126 1 0 56127 1 0 56128 1 0 57129 1 0 57130 1 0 58131 1 0 58132 1 0 59133 1 0 59134 1 0 59135 1 0 M END PDB for HMDB0281607 (PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)))HEADER PROTEIN 13-SEP-21 NONE TITLE NULL COMPND MOLECULE: PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)) 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 C UNK 0 -5.781 1.440 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.447 0.670 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.113 1.440 0.000 0.00 0.00 C+0 HETATM 5 H UNK 0 -3.677 -0.663 0.000 0.00 0.00 H+0 HETATM 6 O UNK 0 -5.217 -0.663 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 -1.790 0.671 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 0.313 0.107 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 -1.227 2.775 0.000 0.00 0.00 O+0 HETATM 10 P UNK 0 -0.457 1.441 0.000 0.00 0.00 P+0 HETATM 11 O UNK 0 0.877 2.211 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 2.211 1.441 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.544 2.211 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 3.544 3.841 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 4.956 1.397 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 4.956 -0.233 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 6.367 2.211 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -8.423 1.436 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -8.423 2.876 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -9.756 0.665 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.089 1.436 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -12.422 0.665 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -13.962 0.665 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -15.295 1.436 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -16.628 0.665 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -18.168 0.665 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -19.501 1.436 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -20.834 0.665 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -22.374 0.665 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -23.707 1.436 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -25.040 0.665 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -26.373 1.436 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -26.373 2.876 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -27.706 0.665 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -29.039 1.436 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -30.579 1.436 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -31.912 0.665 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -33.245 1.436 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -34.785 1.436 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -36.118 0.665 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -37.451 1.436 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.551 -1.433 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.551 -2.873 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -7.884 -0.662 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.217 -1.433 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.550 -0.662 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -11.883 -1.433 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -13.216 -0.662 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -14.549 -1.433 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -15.882 -0.662 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -17.215 -1.433 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -18.755 -1.433 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -20.088 -0.662 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -21.421 -1.433 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -22.754 -0.662 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -24.087 -1.433 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -25.420 -0.662 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -26.753 -1.433 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -28.086 -0.662 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -29.419 -1.433 0.000 0.00 0.00 C+0 CONECT 1 18 2 CONECT 2 1 3 CONECT 3 2 5 6 4 CONECT 4 3 7 CONECT 5 3 CONECT 6 3 42 CONECT 7 4 10 CONECT 8 10 CONECT 9 10 CONECT 10 8 9 7 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 15 14 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 CONECT 18 1 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 CONECT 42 6 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 MASTER 0 0 0 0 0 0 0 0 60 0 118 0 END 3D PDB for HMDB0281607 (PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)))COMPND HMDB0281607 HETATM 1 C1 UNL 1 3.876 -1.407 2.623 1.00 0.00 C HETATM 2 C2 UNL 1 5.200 -1.192 1.867 1.00 0.00 C HETATM 3 C3 UNL 1 5.051 -1.853 0.564 1.00 0.00 C HETATM 4 C4 UNL 1 5.144 -1.290 -0.620 1.00 0.00 C HETATM 5 C5 UNL 1 5.426 0.159 -0.784 1.00 0.00 C HETATM 6 C6 UNL 1 6.715 0.264 -1.526 1.00 0.00 C HETATM 7 C7 UNL 1 6.838 0.858 -2.670 1.00 0.00 C HETATM 8 C8 UNL 1 5.760 1.525 -3.437 1.00 0.00 C HETATM 9 C9 UNL 1 5.700 0.790 -4.772 1.00 0.00 C HETATM 10 O1 UNL 1 5.374 -0.542 -4.640 1.00 0.00 O HETATM 11 C10 UNL 1 5.112 1.493 -5.875 1.00 0.00 C HETATM 12 C11 UNL 1 3.854 1.822 -6.058 1.00 0.00 C HETATM 13 C12 UNL 1 3.447 2.540 -7.252 1.00 0.00 C HETATM 14 C13 UNL 1 2.281 2.911 -7.557 1.00 0.00 C HETATM 15 C14 UNL 1 1.048 2.697 -6.760 1.00 0.00 C HETATM 16 C15 UNL 1 0.164 1.886 -7.660 1.00 0.00 C HETATM 17 C16 UNL 1 -0.448 0.816 -7.337 1.00 0.00 C HETATM 18 C17 UNL 1 -0.452 0.149 -6.019 1.00 0.00 C HETATM 19 C18 UNL 1 0.174 -1.158 -6.052 1.00 0.00 C HETATM 20 C19 UNL 1 1.152 -1.501 -5.184 1.00 0.00 C HETATM 21 C20 UNL 1 1.636 -0.562 -4.133 1.00 0.00 C HETATM 22 C21 UNL 1 1.339 -1.260 -2.806 1.00 0.00 C HETATM 23 C22 UNL 1 1.630 -0.437 -1.624 1.00 0.00 C HETATM 24 O2 UNL 1 1.910 -1.015 -0.540 1.00 0.00 O HETATM 25 O3 UNL 1 1.605 0.940 -1.632 1.00 0.00 O HETATM 26 C23 UNL 1 1.836 1.806 -0.548 1.00 0.00 C HETATM 27 C24 UNL 1 0.837 1.556 0.543 1.00 0.00 C HETATM 28 C25 UNL 1 -0.582 1.433 -0.024 1.00 0.00 C HETATM 29 O4 UNL 1 -1.002 2.677 -0.403 1.00 0.00 O HETATM 30 P1 UNL 1 -2.569 2.673 -1.040 1.00 0.00 P HETATM 31 O5 UNL 1 -3.032 1.238 -1.131 1.00 0.00 O HETATM 32 O6 UNL 1 -2.494 3.317 -2.599 1.00 0.00 O HETATM 33 O7 UNL 1 -3.565 3.642 -0.111 1.00 0.00 O HETATM 34 C26 UNL 1 -4.476 4.387 -0.825 1.00 0.00 C HETATM 35 C27 UNL 1 -5.266 5.202 0.211 1.00 0.00 C HETATM 36 N1 UNL 1 -4.374 6.057 0.955 1.00 0.00 N HETATM 37 C28 UNL 1 -5.977 4.318 1.160 1.00 0.00 C HETATM 38 O8 UNL 1 -5.713 4.399 2.381 1.00 0.00 O HETATM 39 O9 UNL 1 -6.928 3.404 0.728 1.00 0.00 O HETATM 40 O10 UNL 1 0.913 2.389 1.651 1.00 0.00 O HETATM 41 C29 UNL 1 1.194 1.908 2.891 1.00 0.00 C HETATM 42 O11 UNL 1 1.397 0.657 3.016 1.00 0.00 O HETATM 43 C30 UNL 1 1.271 2.736 4.101 1.00 0.00 C HETATM 44 C31 UNL 1 -0.159 3.060 4.582 1.00 0.00 C HETATM 45 C32 UNL 1 -0.921 1.790 4.781 1.00 0.00 C HETATM 46 C33 UNL 1 -0.326 0.858 5.828 1.00 0.00 C HETATM 47 C34 UNL 1 -1.070 -0.436 5.873 1.00 0.00 C HETATM 48 C35 UNL 1 -2.534 -0.237 6.185 1.00 0.00 C HETATM 49 C36 UNL 1 -3.251 -1.604 6.131 1.00 0.00 C HETATM 50 C37 UNL 1 -2.705 -2.510 7.103 1.00 0.00 C HETATM 51 C38 UNL 1 -2.121 -3.630 6.791 1.00 0.00 C HETATM 52 C39 UNL 1 -1.944 -4.095 5.432 1.00 0.00 C HETATM 53 C40 UNL 1 -2.636 -5.394 5.083 1.00 0.00 C HETATM 54 C41 UNL 1 -2.342 -5.819 3.665 1.00 0.00 C HETATM 55 C42 UNL 1 -2.728 -4.826 2.617 1.00 0.00 C HETATM 56 C43 UNL 1 -2.395 -5.386 1.238 1.00 0.00 C HETATM 57 C44 UNL 1 -2.722 -4.414 0.160 1.00 0.00 C HETATM 58 C45 UNL 1 -4.152 -3.997 0.088 1.00 0.00 C HETATM 59 C46 UNL 1 -5.100 -5.137 -0.154 1.00 0.00 C HETATM 60 H1 UNL 1 3.061 -1.395 1.901 1.00 0.00 H HETATM 61 H2 UNL 1 3.905 -2.395 3.123 1.00 0.00 H HETATM 62 H3 UNL 1 3.778 -0.636 3.414 1.00 0.00 H HETATM 63 H4 UNL 1 5.957 -1.777 2.465 1.00 0.00 H HETATM 64 H5 UNL 1 5.423 -0.140 1.842 1.00 0.00 H HETATM 65 H6 UNL 1 4.835 -2.944 0.602 1.00 0.00 H HETATM 66 H7 UNL 1 4.999 -1.941 -1.499 1.00 0.00 H HETATM 67 H8 UNL 1 5.551 0.650 0.181 1.00 0.00 H HETATM 68 H9 UNL 1 4.575 0.638 -1.318 1.00 0.00 H HETATM 69 H10 UNL 1 7.575 -0.211 -1.022 1.00 0.00 H HETATM 70 H11 UNL 1 7.878 0.848 -3.089 1.00 0.00 H HETATM 71 H12 UNL 1 5.991 2.596 -3.617 1.00 0.00 H HETATM 72 H13 UNL 1 4.768 1.456 -3.012 1.00 0.00 H HETATM 73 H14 UNL 1 6.846 0.751 -5.043 1.00 0.00 H HETATM 74 H15 UNL 1 5.477 -0.986 -5.496 1.00 0.00 H HETATM 75 H16 UNL 1 5.787 1.813 -6.694 1.00 0.00 H HETATM 76 H17 UNL 1 3.157 1.541 -5.291 1.00 0.00 H HETATM 77 H18 UNL 1 4.259 2.789 -7.977 1.00 0.00 H HETATM 78 H19 UNL 1 2.064 3.464 -8.510 1.00 0.00 H HETATM 79 H20 UNL 1 1.246 2.150 -5.843 1.00 0.00 H HETATM 80 H21 UNL 1 0.520 3.623 -6.508 1.00 0.00 H HETATM 81 H22 UNL 1 0.047 2.271 -8.694 1.00 0.00 H HETATM 82 H23 UNL 1 -1.064 0.304 -8.143 1.00 0.00 H HETATM 83 H24 UNL 1 -0.139 0.832 -5.222 1.00 0.00 H HETATM 84 H25 UNL 1 -1.581 -0.067 -5.845 1.00 0.00 H HETATM 85 H26 UNL 1 -0.161 -1.872 -6.801 1.00 0.00 H HETATM 86 H27 UNL 1 1.549 -2.497 -5.310 1.00 0.00 H HETATM 87 H28 UNL 1 1.314 0.454 -4.190 1.00 0.00 H HETATM 88 H29 UNL 1 2.773 -0.601 -4.187 1.00 0.00 H HETATM 89 H30 UNL 1 0.268 -1.554 -2.867 1.00 0.00 H HETATM 90 H31 UNL 1 1.935 -2.172 -2.784 1.00 0.00 H HETATM 91 H32 UNL 1 2.873 1.731 -0.190 1.00 0.00 H HETATM 92 H33 UNL 1 1.691 2.847 -0.930 1.00 0.00 H HETATM 93 H34 UNL 1 1.085 0.509 0.928 1.00 0.00 H HETATM 94 H35 UNL 1 -1.177 0.951 0.774 1.00 0.00 H HETATM 95 H36 UNL 1 -0.548 0.685 -0.845 1.00 0.00 H HETATM 96 H37 UNL 1 -1.594 3.632 -2.820 1.00 0.00 H HETATM 97 H38 UNL 1 -4.027 5.128 -1.516 1.00 0.00 H HETATM 98 H39 UNL 1 -5.151 3.744 -1.419 1.00 0.00 H HETATM 99 H40 UNL 1 -6.011 5.773 -0.381 1.00 0.00 H HETATM 100 H41 UNL 1 -4.936 6.627 1.609 1.00 0.00 H HETATM 101 H42 UNL 1 -3.735 6.602 0.357 1.00 0.00 H HETATM 102 H43 UNL 1 -6.959 2.527 1.246 1.00 0.00 H HETATM 103 H44 UNL 1 1.857 2.286 4.906 1.00 0.00 H HETATM 104 H45 UNL 1 1.727 3.703 3.826 1.00 0.00 H HETATM 105 H46 UNL 1 -0.589 3.742 3.857 1.00 0.00 H HETATM 106 H47 UNL 1 -0.038 3.579 5.547 1.00 0.00 H HETATM 107 H48 UNL 1 -1.923 2.106 5.202 1.00 0.00 H HETATM 108 H49 UNL 1 -1.141 1.257 3.845 1.00 0.00 H HETATM 109 H50 UNL 1 -0.431 1.318 6.855 1.00 0.00 H HETATM 110 H51 UNL 1 0.758 0.704 5.691 1.00 0.00 H HETATM 111 H52 UNL 1 -0.646 -1.001 6.754 1.00 0.00 H HETATM 112 H53 UNL 1 -0.915 -1.066 4.974 1.00 0.00 H HETATM 113 H54 UNL 1 -2.666 0.247 7.152 1.00 0.00 H HETATM 114 H55 UNL 1 -2.959 0.398 5.373 1.00 0.00 H HETATM 115 H56 UNL 1 -3.249 -1.863 5.078 1.00 0.00 H HETATM 116 H57 UNL 1 -4.303 -1.335 6.485 1.00 0.00 H HETATM 117 H58 UNL 1 -2.781 -2.247 8.156 1.00 0.00 H HETATM 118 H59 UNL 1 -1.722 -4.292 7.589 1.00 0.00 H HETATM 119 H60 UNL 1 -2.081 -3.357 4.637 1.00 0.00 H HETATM 120 H61 UNL 1 -0.828 -4.350 5.347 1.00 0.00 H HETATM 121 H62 UNL 1 -3.758 -5.273 5.141 1.00 0.00 H HETATM 122 H63 UNL 1 -2.288 -6.217 5.739 1.00 0.00 H HETATM 123 H64 UNL 1 -2.830 -6.794 3.423 1.00 0.00 H HETATM 124 H65 UNL 1 -1.244 -6.059 3.631 1.00 0.00 H HETATM 125 H66 UNL 1 -2.079 -3.914 2.725 1.00 0.00 H HETATM 126 H67 UNL 1 -3.761 -4.508 2.709 1.00 0.00 H HETATM 127 H68 UNL 1 -2.925 -6.360 1.139 1.00 0.00 H HETATM 128 H69 UNL 1 -1.313 -5.612 1.196 1.00 0.00 H HETATM 129 H70 UNL 1 -2.428 -4.858 -0.812 1.00 0.00 H HETATM 130 H71 UNL 1 -2.109 -3.505 0.330 1.00 0.00 H HETATM 131 H72 UNL 1 -4.254 -3.274 -0.745 1.00 0.00 H HETATM 132 H73 UNL 1 -4.428 -3.409 1.003 1.00 0.00 H HETATM 133 H74 UNL 1 -4.590 -6.030 -0.574 1.00 0.00 H HETATM 134 H75 UNL 1 -5.914 -4.870 -0.845 1.00 0.00 H HETATM 135 H76 UNL 1 -5.531 -5.440 0.833 1.00 0.00 H CONECT 1 2 60 61 62 CONECT 2 3 63 64 CONECT 3 4 4 65 CONECT 4 5 66 CONECT 5 6 67 68 CONECT 6 7 7 69 CONECT 7 8 70 CONECT 8 9 71 72 CONECT 9 10 11 73 CONECT 10 74 CONECT 11 12 12 75 CONECT 12 13 76 CONECT 13 14 14 77 CONECT 14 15 78 CONECT 15 16 79 80 CONECT 16 17 17 81 CONECT 17 18 82 CONECT 18 19 83 84 CONECT 19 20 20 85 CONECT 20 21 86 CONECT 21 22 87 88 CONECT 22 23 89 90 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 91 92 CONECT 27 28 40 93 CONECT 28 29 94 95 CONECT 29 30 CONECT 30 31 31 32 33 CONECT 32 96 CONECT 33 34 CONECT 34 35 97 98 CONECT 35 36 37 99 CONECT 36 100 101 CONECT 37 38 38 39 CONECT 39 102 CONECT 40 41 CONECT 41 42 42 43 CONECT 43 44 103 104 CONECT 44 45 105 106 CONECT 45 46 107 108 CONECT 46 47 109 110 CONECT 47 48 111 112 CONECT 48 49 113 114 CONECT 49 50 115 116 CONECT 50 51 51 117 CONECT 51 52 118 CONECT 52 53 119 120 CONECT 53 54 121 122 CONECT 54 55 123 124 CONECT 55 56 125 126 CONECT 56 57 127 128 CONECT 57 58 129 130 CONECT 58 59 131 132 CONECT 59 133 134 135 END SMILES for HMDB0281607 (PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)))[H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC INCHI for HMDB0281607 (PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z)))InChI=1S/C46H76NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-22-25-29-33-37-45(50)58-42(39-56-59(53,54)57-40-43(47)46(51)52)38-55-44(49)36-32-28-24-21-19-18-20-23-27-31-35-41(48)34-30-26-10-8-6-4-2/h6,8,14-15,18-19,23-24,26-28,30-31,35,41-43,48H,3-5,7,9-13,16-17,20-22,25,29,32-34,36-40,47H2,1-2H3,(H,51,52)(H,53,54)/b8-6-,15-14-,19-18-,27-23-,28-24-,30-26-,35-31+/t41?,42-,43+/m1/s1 3D Structure for HMDB0281607 (PS(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/18:1(9Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C46H76NO11P | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 850.084 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 849.515599269 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-amino-3-({hydroxy[(2R)-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-amino-3-{[hydroxy((2R)-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C46H76NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-22-25-29-33-37-45(50)58-42(39-56-59(53,54)57-40-43(47)46(51)52)38-55-44(49)36-32-28-24-21-19-18-20-23-27-31-35-41(48)34-30-26-10-8-6-4-2/h6,8,14-15,18-19,23-24,26-28,30-31,35,41-43,48H,3-5,7,9-13,16-17,20-22,25,29,32-34,36-40,47H2,1-2H3,(H,51,52)(H,53,54)/b8-6-,15-14-,19-18-,27-23-,28-24-,30-26-,35-31+/t41?,42-,43+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OQJHVJQKPZTORW-YXOABSJYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesUnderivatized
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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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