Showing metabocard for PGP(a-17:0/18:1(9Z)-O(12,13)) (HMDB0274531)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Predicted | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-13 01:43:06 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 19:59:48 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0274531 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PGP(a-17:0/18:1(9Z)-O(12,13)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PGP(a-17:0/18:1(9Z)-O(12,13)) 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(a-17:0/18:1(9Z)-O(12,13)), in particular, consists of one chain of one 14-methylhexadecanoyl at the C-1 position and one chain of 12,13-epoxy-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 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 HMDB0274531 (PGP(a-17:0/18:1(9Z)-O(12,13)))PGP(a-17:0/18:1(9Z)-O(12,13)) Mrv1652309132103432D 59 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 -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 0 0 0 0 0 0 0 0 0 0 -8.0827 0.3564 0.0000 C 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 -12.3673 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0815 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7956 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5097 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5097 -0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2239 0.3576 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 -11.4757 -1.5394 0.0000 O 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 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 40 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 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 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 M END 3D MOL for HMDB0274531 (PGP(a-17:0/18:1(9Z)-O(12,13)))HMDB0274531 RDKit 3D PGP(a-17:0/18:1(9Z)-O(12,13)) 135135 0 0 0 0 0 0 0 0999 V2000 -12.5571 -7.0560 -2.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8595 -6.2950 -2.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5680 -4.8837 -2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9808 -5.0342 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6882 -3.6381 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0965 -3.7978 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7872 -2.6705 1.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7472 -3.5585 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6544 -2.9495 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9335 -1.5648 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1614 -0.5691 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9437 -0.6249 1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7932 -0.0896 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4755 -0.0606 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 -1.4215 1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8242 -1.5327 2.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.1400 2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 0.2469 1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.3401 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -0.7079 1.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1898 1.5413 1.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 1.6263 0.7341 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7556 2.5936 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 2.9412 1.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 3.6054 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 4.0750 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 3.7619 1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 2.8495 2.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4852 1.3888 2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 1.0107 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2974 -0.4354 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5153 -1.4078 2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7309 -1.5276 2.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0692 -1.8317 2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9034 -0.9934 1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5854 -0.5646 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3638 -1.6662 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6111 -2.5216 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3375 -3.5751 -2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1848 -4.4404 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5179 -4.4550 -2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6891 -3.6726 -2.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 2.1117 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 3.3683 -0.8446 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 3.9114 -2.4283 P 0 0 0 0 0 5 0 0 0 0 0 0 0.1182 2.8644 -3.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 4.1507 -3.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 5.3173 -2.5476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 5.6557 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 6.8985 -1.4025 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0346 7.1663 -0.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 8.0533 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 9.2238 -1.9186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 10.4755 -2.4437 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.3170 11.6404 -2.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 10.9198 -1.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 9.9415 -3.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3440 -7.5787 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5924 -7.8503 -3.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6907 -6.3663 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6190 -6.7431 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2525 -6.1951 -3.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8237 -4.4558 -2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4562 -4.2554 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0718 -5.6537 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7307 -5.5145 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0448 -3.1291 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6599 -3.1053 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6261 -4.6445 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3414 -4.0799 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6847 -3.5567 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6539 -3.1348 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7939 -1.3034 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4274 0.4389 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0827 0.0492 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7080 -1.6008 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5928 -0.7774 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0168 0.9372 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7778 0.5528 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7455 0.4785 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 -2.1511 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8910 -1.8205 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7249 -2.6308 2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 -0.9987 3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -1.8162 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 -1.3668 2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 1.0301 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 0.4821 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 0.6010 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 2.2082 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 3.5051 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0413 3.6307 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 4.8218 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6378 3.0625 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 3.0607 3.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.1236 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 0.7940 3.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5141 1.1706 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2060 1.5940 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 -0.6871 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1682 -0.5859 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5892 -1.4351 2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3596 -2.4403 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.2833 3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8566 -0.5939 3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7078 -2.0226 3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0006 -2.9099 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0718 -0.0134 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0027 -1.3734 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8802 0.2330 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5840 -0.0867 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2249 -1.1711 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4521 -2.2644 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4337 -1.8389 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8863 -3.0244 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9820 -3.0691 -3.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2222 -4.1671 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0058 -4.3928 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4050 -5.5103 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7929 -5.0922 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1797 -5.1444 -3.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4394 -3.3664 -3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9426 -2.8066 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5638 -4.3348 -2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6012 1.4108 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 2.1106 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 3.3350 -3.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 5.7804 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 4.7797 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 6.8045 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 6.6800 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 8.1323 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 7.7641 -2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 11.1670 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 10.6111 -4.0749 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 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 22 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 54 57 1 0 8 6 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 22 89 1 6 23 90 1 0 23 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 0 37113 1 0 38114 1 0 38115 1 0 39116 1 0 40117 1 0 40118 1 0 40119 1 0 41120 1 0 41121 1 0 42122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 47127 1 0 49128 1 0 49129 1 0 50130 1 6 51131 1 0 52132 1 0 52133 1 0 56134 1 0 57135 1 0 M END 3D SDF for HMDB0274531 (PGP(a-17:0/18:1(9Z)-O(12,13)))PGP(a-17:0/18:1(9Z)-O(12,13)) Mrv1652309132103432D 59 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 -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 0 0 0 0 0 0 0 0 0 0 -8.0827 0.3564 0.0000 C 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 -12.3673 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0815 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7956 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5097 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5097 -0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2239 0.3576 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 -11.4757 -1.5394 0.0000 O 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 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 40 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 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 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 M END > <DATABASE_ID> HMDB0274531 > <DATABASE_NAME> hmdb > <SMILES> [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCC\C=C/CC1OC1CCCCC > <INCHI_IDENTIFIER> InChI=1S/C41H78O14P2/c1-4-6-21-27-38-39(55-38)28-23-18-14-11-12-16-20-25-30-41(44)54-37(34-53-57(48,49)52-32-36(42)31-51-56(45,46)47)33-50-40(43)29-24-19-15-10-8-7-9-13-17-22-26-35(3)5-2/h18,23,35-39,42H,4-17,19-22,24-34H2,1-3H3,(H,48,49)(H2,45,46,47)/b23-18-/t35?,36-,37+,38?,39?/m0/s1 > <INCHI_KEY> ZMQFGEHUWLRSFS-KXDZVTSTSA-N > <FORMULA> C41H78O14P2 > <MOLECULAR_WEIGHT> 857.009 > <EXACT_MASS> 856.486681188 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 135 > <JCHEM_AVERAGE_POLARIZABILITY> 97.75282610608184 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(14-methylhexadecanoyl)oxy]-2-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid > <ALOGPS_LOGP> 6.60 > <JCHEM_LOGP> 10.327801695999998 > <ALOGPS_LOGS> -5.99 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 2.0402063907224055 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.3548802463409384 > <JCHEM_PKA_STRONGEST_BASIC> -3.410499386302644 > <JCHEM_POLAR_SURFACE_AREA> 207.88 > <JCHEM_REFRACTIVITY> 220.56990000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 42 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.78e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(14-methylhexadecanoyl)oxy]-2-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propoxy)phosphoryl]oxy}propoxyphosphonic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0274531 (PGP(a-17:0/18:1(9Z)-O(12,13)))HMDB0274531 RDKit 3D PGP(a-17:0/18:1(9Z)-O(12,13)) 135135 0 0 0 0 0 0 0 0999 V2000 -12.5571 -7.0560 -2.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8595 -6.2950 -2.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5680 -4.8837 -2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9808 -5.0342 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6882 -3.6381 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0965 -3.7978 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7872 -2.6705 1.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7472 -3.5585 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6544 -2.9495 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9335 -1.5648 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1614 -0.5691 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9437 -0.6249 1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7932 -0.0896 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4755 -0.0606 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 -1.4215 1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8242 -1.5327 2.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.1400 2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 0.2469 1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.3401 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -0.7079 1.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1898 1.5413 1.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 1.6263 0.7341 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7556 2.5936 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 2.9412 1.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 3.6054 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 4.0750 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 3.7619 1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 2.8495 2.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4852 1.3888 2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 1.0107 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2974 -0.4354 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5153 -1.4078 2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7309 -1.5276 2.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0692 -1.8317 2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9034 -0.9934 1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5854 -0.5646 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3638 -1.6662 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6111 -2.5216 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3375 -3.5751 -2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1848 -4.4404 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5179 -4.4550 -2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6891 -3.6726 -2.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 2.1117 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 3.3683 -0.8446 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 3.9114 -2.4283 P 0 0 0 0 0 5 0 0 0 0 0 0 0.1182 2.8644 -3.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 4.1507 -3.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 5.3173 -2.5476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 5.6557 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 6.8985 -1.4025 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0346 7.1663 -0.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 8.0533 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 9.2238 -1.9186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 10.4755 -2.4437 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.3170 11.6404 -2.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 10.9198 -1.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 9.9415 -3.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3440 -7.5787 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5924 -7.8503 -3.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6907 -6.3663 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6190 -6.7431 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2525 -6.1951 -3.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8237 -4.4558 -2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4562 -4.2554 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0718 -5.6537 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7307 -5.5145 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0448 -3.1291 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6599 -3.1053 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6261 -4.6445 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3414 -4.0799 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6847 -3.5567 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6539 -3.1348 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7939 -1.3034 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4274 0.4389 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0827 0.0492 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7080 -1.6008 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5928 -0.7774 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0168 0.9372 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7778 0.5528 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7455 0.4785 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 -2.1511 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8910 -1.8205 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7249 -2.6308 2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 -0.9987 3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -1.8162 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 -1.3668 2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 1.0301 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 0.4821 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 0.6010 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 2.2082 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 3.5051 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0413 3.6307 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 4.8218 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6378 3.0625 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 3.0607 3.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.1236 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 0.7940 3.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5141 1.1706 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2060 1.5940 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 -0.6871 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1682 -0.5859 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5892 -1.4351 2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3596 -2.4403 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.2833 3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8566 -0.5939 3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7078 -2.0226 3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0006 -2.9099 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0718 -0.0134 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0027 -1.3734 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8802 0.2330 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5840 -0.0867 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2249 -1.1711 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4521 -2.2644 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4337 -1.8389 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8863 -3.0244 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9820 -3.0691 -3.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2222 -4.1671 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0058 -4.3928 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4050 -5.5103 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7929 -5.0922 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1797 -5.1444 -3.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4394 -3.3664 -3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9426 -2.8066 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5638 -4.3348 -2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6012 1.4108 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 2.1106 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 3.3350 -3.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 5.7804 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 4.7797 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 6.8045 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 6.6800 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 8.1323 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 7.7641 -2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 11.1670 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 10.6111 -4.0749 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 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 22 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 54 57 1 0 8 6 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 22 89 1 6 23 90 1 0 23 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 0 37113 1 0 38114 1 0 38115 1 0 39116 1 0 40117 1 0 40118 1 0 40119 1 0 41120 1 0 41121 1 0 42122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 47127 1 0 49128 1 0 49129 1 0 50130 1 6 51131 1 0 52132 1 0 52133 1 0 56134 1 0 57135 1 0 M END PDB for HMDB0274531 (PGP(a-17:0/18:1(9Z)-O(12,13)))HEADER PROTEIN 13-SEP-21 NONE TITLE NULL COMPND MOLECULE: PGP(a-17:0/18:1(9Z)-O(12,13)) 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 C UNK 0 -15.088 0.665 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -16.421 1.436 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -17.754 0.665 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -19.087 1.436 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -20.420 0.665 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -21.753 1.436 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -23.086 0.665 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -24.419 1.436 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -25.752 0.665 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -27.085 1.436 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -27.085 -0.103 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -28.418 0.668 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.551 -1.433 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.551 -2.873 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -7.884 -0.662 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -9.217 -1.433 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -10.550 -0.662 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -11.883 -1.433 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -13.216 -0.662 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -14.549 -1.433 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -15.882 -0.662 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -17.215 -1.433 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -18.755 -1.433 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -20.088 -0.662 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -21.421 -1.433 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -21.421 -2.873 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -22.754 -0.662 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -24.087 -1.433 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -25.420 -0.662 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -26.753 -1.433 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -28.086 -0.662 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -29.419 -1.433 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 40 CONECT 22 1 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 CONECT 40 21 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 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 54 CONECT 53 52 54 CONECT 54 52 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 MASTER 0 0 0 0 0 0 0 0 59 0 118 0 END 3D PDB for HMDB0274531 (PGP(a-17:0/18:1(9Z)-O(12,13)))COMPND HMDB0274531 HETATM 1 C1 UNL 1 -12.557 -7.056 -2.759 1.00 0.00 C HETATM 2 C2 UNL 1 -13.860 -6.295 -2.746 1.00 0.00 C HETATM 3 C3 UNL 1 -13.568 -4.884 -2.239 1.00 0.00 C HETATM 4 C4 UNL 1 -12.981 -5.034 -0.852 1.00 0.00 C HETATM 5 C5 UNL 1 -12.688 -3.638 -0.266 1.00 0.00 C HETATM 6 C6 UNL 1 -12.096 -3.798 1.106 1.00 0.00 C HETATM 7 O1 UNL 1 -11.787 -2.670 1.825 1.00 0.00 O HETATM 8 C7 UNL 1 -10.747 -3.558 1.479 1.00 0.00 C HETATM 9 C8 UNL 1 -9.654 -2.950 0.635 1.00 0.00 C HETATM 10 C9 UNL 1 -9.933 -1.565 0.203 1.00 0.00 C HETATM 11 C10 UNL 1 -9.161 -0.569 0.549 1.00 0.00 C HETATM 12 C11 UNL 1 -7.944 -0.625 1.382 1.00 0.00 C HETATM 13 C12 UNL 1 -6.793 -0.090 0.571 1.00 0.00 C HETATM 14 C13 UNL 1 -5.476 -0.061 1.359 1.00 0.00 C HETATM 15 C14 UNL 1 -5.049 -1.421 1.763 1.00 0.00 C HETATM 16 C15 UNL 1 -3.824 -1.533 2.558 1.00 0.00 C HETATM 17 C16 UNL 1 -2.498 -1.140 2.091 1.00 0.00 C HETATM 18 C17 UNL 1 -2.209 0.247 1.680 1.00 0.00 C HETATM 19 C18 UNL 1 -0.717 0.340 1.372 1.00 0.00 C HETATM 20 O2 UNL 1 -0.055 -0.708 1.468 1.00 0.00 O HETATM 21 O3 UNL 1 -0.190 1.541 1.016 1.00 0.00 O HETATM 22 C19 UNL 1 1.234 1.626 0.734 1.00 0.00 C HETATM 23 C20 UNL 1 1.756 2.594 1.732 1.00 0.00 C HETATM 24 O4 UNL 1 3.053 2.941 1.819 1.00 0.00 O HETATM 25 C21 UNL 1 3.947 3.605 1.071 1.00 0.00 C HETATM 26 O5 UNL 1 3.588 4.075 -0.014 1.00 0.00 O HETATM 27 C22 UNL 1 5.362 3.762 1.579 1.00 0.00 C HETATM 28 C23 UNL 1 5.625 2.850 2.738 1.00 0.00 C HETATM 29 C24 UNL 1 5.485 1.389 2.368 1.00 0.00 C HETATM 30 C25 UNL 1 6.468 1.011 1.279 1.00 0.00 C HETATM 31 C26 UNL 1 6.297 -0.435 0.932 1.00 0.00 C HETATM 32 C27 UNL 1 6.515 -1.408 2.006 1.00 0.00 C HETATM 33 C28 UNL 1 7.731 -1.528 2.785 1.00 0.00 C HETATM 34 C29 UNL 1 9.069 -1.832 2.301 1.00 0.00 C HETATM 35 C30 UNL 1 9.903 -0.993 1.464 1.00 0.00 C HETATM 36 C31 UNL 1 9.585 -0.565 0.106 1.00 0.00 C HETATM 37 C32 UNL 1 9.364 -1.666 -0.911 1.00 0.00 C HETATM 38 C33 UNL 1 10.611 -2.522 -1.060 1.00 0.00 C HETATM 39 C34 UNL 1 10.338 -3.575 -2.082 1.00 0.00 C HETATM 40 C35 UNL 1 9.185 -4.440 -1.637 1.00 0.00 C HETATM 41 C36 UNL 1 11.518 -4.455 -2.396 1.00 0.00 C HETATM 42 C37 UNL 1 12.689 -3.673 -2.929 1.00 0.00 C HETATM 43 C38 UNL 1 1.299 2.112 -0.682 1.00 0.00 C HETATM 44 O6 UNL 1 0.725 3.368 -0.845 1.00 0.00 O HETATM 45 P1 UNL 1 0.791 3.911 -2.428 1.00 0.00 P HETATM 46 O7 UNL 1 0.118 2.864 -3.301 1.00 0.00 O HETATM 47 O8 UNL 1 2.341 4.151 -3.007 1.00 0.00 O HETATM 48 O9 UNL 1 -0.152 5.317 -2.548 1.00 0.00 O HETATM 49 C39 UNL 1 -0.695 5.656 -1.306 1.00 0.00 C HETATM 50 C40 UNL 1 -1.529 6.899 -1.403 1.00 0.00 C HETATM 51 O10 UNL 1 -2.035 7.166 -0.113 1.00 0.00 O HETATM 52 C41 UNL 1 -0.674 8.053 -1.872 1.00 0.00 C HETATM 53 O11 UNL 1 -1.420 9.224 -1.919 1.00 0.00 O HETATM 54 P2 UNL 1 -0.410 10.476 -2.444 1.00 0.00 P HETATM 55 O12 UNL 1 -1.317 11.640 -2.829 1.00 0.00 O HETATM 56 O13 UNL 1 0.612 10.920 -1.173 1.00 0.00 O HETATM 57 O14 UNL 1 0.483 9.941 -3.752 1.00 0.00 O HETATM 58 H1 UNL 1 -12.344 -7.579 -1.802 1.00 0.00 H HETATM 59 H2 UNL 1 -12.592 -7.850 -3.531 1.00 0.00 H HETATM 60 H3 UNL 1 -11.691 -6.366 -2.913 1.00 0.00 H HETATM 61 H4 UNL 1 -14.619 -6.743 -2.061 1.00 0.00 H HETATM 62 H5 UNL 1 -14.253 -6.195 -3.787 1.00 0.00 H HETATM 63 H6 UNL 1 -12.824 -4.456 -2.941 1.00 0.00 H HETATM 64 H7 UNL 1 -14.456 -4.255 -2.183 1.00 0.00 H HETATM 65 H8 UNL 1 -12.072 -5.654 -0.827 1.00 0.00 H HETATM 66 H9 UNL 1 -13.731 -5.514 -0.192 1.00 0.00 H HETATM 67 H10 UNL 1 -12.045 -3.129 -0.984 1.00 0.00 H HETATM 68 H11 UNL 1 -13.660 -3.105 -0.251 1.00 0.00 H HETATM 69 H12 UNL 1 -12.626 -4.645 1.672 1.00 0.00 H HETATM 70 H13 UNL 1 -10.341 -4.080 2.385 1.00 0.00 H HETATM 71 H14 UNL 1 -9.685 -3.557 -0.333 1.00 0.00 H HETATM 72 H15 UNL 1 -8.654 -3.135 1.025 1.00 0.00 H HETATM 73 H16 UNL 1 -10.794 -1.303 -0.426 1.00 0.00 H HETATM 74 H17 UNL 1 -9.427 0.439 0.191 1.00 0.00 H HETATM 75 H18 UNL 1 -8.083 0.049 2.277 1.00 0.00 H HETATM 76 H19 UNL 1 -7.708 -1.601 1.784 1.00 0.00 H HETATM 77 H20 UNL 1 -6.593 -0.777 -0.283 1.00 0.00 H HETATM 78 H21 UNL 1 -7.017 0.937 0.182 1.00 0.00 H HETATM 79 H22 UNL 1 -4.778 0.553 0.799 1.00 0.00 H HETATM 80 H23 UNL 1 -5.746 0.478 2.327 1.00 0.00 H HETATM 81 H24 UNL 1 -5.088 -2.151 0.900 1.00 0.00 H HETATM 82 H25 UNL 1 -5.891 -1.821 2.429 1.00 0.00 H HETATM 83 H26 UNL 1 -3.725 -2.631 2.896 1.00 0.00 H HETATM 84 H27 UNL 1 -4.043 -0.999 3.555 1.00 0.00 H HETATM 85 H28 UNL 1 -2.096 -1.816 1.278 1.00 0.00 H HETATM 86 H29 UNL 1 -1.765 -1.367 2.941 1.00 0.00 H HETATM 87 H30 UNL 1 -2.432 1.030 2.412 1.00 0.00 H HETATM 88 H31 UNL 1 -2.631 0.482 0.648 1.00 0.00 H HETATM 89 H32 UNL 1 1.619 0.601 0.862 1.00 0.00 H HETATM 90 H33 UNL 1 1.451 2.208 2.770 1.00 0.00 H HETATM 91 H34 UNL 1 1.052 3.505 1.661 1.00 0.00 H HETATM 92 H35 UNL 1 6.041 3.631 0.739 1.00 0.00 H HETATM 93 H36 UNL 1 5.443 4.822 1.898 1.00 0.00 H HETATM 94 H37 UNL 1 6.638 3.062 3.129 1.00 0.00 H HETATM 95 H38 UNL 1 4.900 3.061 3.547 1.00 0.00 H HETATM 96 H39 UNL 1 4.477 1.124 2.012 1.00 0.00 H HETATM 97 H40 UNL 1 5.681 0.794 3.283 1.00 0.00 H HETATM 98 H41 UNL 1 7.514 1.171 1.605 1.00 0.00 H HETATM 99 H42 UNL 1 6.206 1.594 0.358 1.00 0.00 H HETATM 100 H43 UNL 1 6.816 -0.687 0.013 1.00 0.00 H HETATM 101 H44 UNL 1 5.168 -0.586 0.653 1.00 0.00 H HETATM 102 H45 UNL 1 5.589 -1.435 2.705 1.00 0.00 H HETATM 103 H46 UNL 1 6.360 -2.440 1.498 1.00 0.00 H HETATM 104 H47 UNL 1 7.452 -2.283 3.643 1.00 0.00 H HETATM 105 H48 UNL 1 7.857 -0.594 3.472 1.00 0.00 H HETATM 106 H49 UNL 1 9.708 -2.023 3.266 1.00 0.00 H HETATM 107 H50 UNL 1 9.001 -2.910 1.877 1.00 0.00 H HETATM 108 H51 UNL 1 10.072 -0.013 2.063 1.00 0.00 H HETATM 109 H52 UNL 1 11.003 -1.373 1.473 1.00 0.00 H HETATM 110 H53 UNL 1 8.880 0.233 -0.068 1.00 0.00 H HETATM 111 H54 UNL 1 10.584 -0.087 -0.294 1.00 0.00 H HETATM 112 H55 UNL 1 9.225 -1.171 -1.897 1.00 0.00 H HETATM 113 H56 UNL 1 8.452 -2.264 -0.724 1.00 0.00 H HETATM 114 H57 UNL 1 11.434 -1.839 -1.313 1.00 0.00 H HETATM 115 H58 UNL 1 10.886 -3.024 -0.109 1.00 0.00 H HETATM 116 H59 UNL 1 9.982 -3.069 -3.032 1.00 0.00 H HETATM 117 H60 UNL 1 8.222 -4.167 -2.137 1.00 0.00 H HETATM 118 H61 UNL 1 9.006 -4.393 -0.552 1.00 0.00 H HETATM 119 H62 UNL 1 9.405 -5.510 -1.900 1.00 0.00 H HETATM 120 H63 UNL 1 11.793 -5.092 -1.542 1.00 0.00 H HETATM 121 H64 UNL 1 11.180 -5.144 -3.215 1.00 0.00 H HETATM 122 H65 UNL 1 12.439 -3.366 -3.963 1.00 0.00 H HETATM 123 H66 UNL 1 12.943 -2.807 -2.277 1.00 0.00 H HETATM 124 H67 UNL 1 13.564 -4.335 -2.967 1.00 0.00 H HETATM 125 H68 UNL 1 0.601 1.411 -1.271 1.00 0.00 H HETATM 126 H69 UNL 1 2.285 2.111 -1.151 1.00 0.00 H HETATM 127 H70 UNL 1 2.817 3.335 -3.241 1.00 0.00 H HETATM 128 H71 UNL 1 0.080 5.780 -0.529 1.00 0.00 H HETATM 129 H72 UNL 1 -1.319 4.780 -1.002 1.00 0.00 H HETATM 130 H73 UNL 1 -2.388 6.804 -2.066 1.00 0.00 H HETATM 131 H74 UNL 1 -1.496 6.680 0.580 1.00 0.00 H HETATM 132 H75 UNL 1 0.205 8.132 -1.196 1.00 0.00 H HETATM 133 H76 UNL 1 -0.269 7.764 -2.874 1.00 0.00 H HETATM 134 H77 UNL 1 0.042 11.167 -0.378 1.00 0.00 H HETATM 135 H78 UNL 1 1.139 10.611 -4.075 1.00 0.00 H CONECT 1 2 58 59 60 CONECT 2 3 61 62 CONECT 3 4 63 64 CONECT 4 5 65 66 CONECT 5 6 67 68 CONECT 6 7 8 69 CONECT 7 8 CONECT 8 9 70 CONECT 9 10 71 72 CONECT 10 11 11 73 CONECT 11 12 74 CONECT 12 13 75 76 CONECT 13 14 77 78 CONECT 14 15 79 80 CONECT 15 16 81 82 CONECT 16 17 83 84 CONECT 17 18 85 86 CONECT 18 19 87 88 CONECT 19 20 20 21 CONECT 21 22 CONECT 22 23 43 89 CONECT 23 24 90 91 CONECT 24 25 CONECT 25 26 26 27 CONECT 27 28 92 93 CONECT 28 29 94 95 CONECT 29 30 96 97 CONECT 30 31 98 99 CONECT 31 32 100 101 CONECT 32 33 102 103 CONECT 33 34 104 105 CONECT 34 35 106 107 CONECT 35 36 108 109 CONECT 36 37 110 111 CONECT 37 38 112 113 CONECT 38 39 114 115 CONECT 39 40 41 116 CONECT 40 117 118 119 CONECT 41 42 120 121 CONECT 42 122 123 124 CONECT 43 44 125 126 CONECT 44 45 CONECT 45 46 46 47 48 CONECT 47 127 CONECT 48 49 CONECT 49 50 128 129 CONECT 50 51 52 130 CONECT 51 131 CONECT 52 53 132 133 CONECT 53 54 CONECT 54 55 55 56 57 CONECT 56 134 CONECT 57 135 END SMILES for HMDB0274531 (PGP(a-17:0/18:1(9Z)-O(12,13)))[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCC\C=C/CC1OC1CCCCC INCHI for HMDB0274531 (PGP(a-17:0/18:1(9Z)-O(12,13)))InChI=1S/C41H78O14P2/c1-4-6-21-27-38-39(55-38)28-23-18-14-11-12-16-20-25-30-41(44)54-37(34-53-57(48,49)52-32-36(42)31-51-56(45,46)47)33-50-40(43)29-24-19-15-10-8-7-9-13-17-22-26-35(3)5-2/h18,23,35-39,42H,4-17,19-22,24-34H2,1-3H3,(H,48,49)(H2,45,46,47)/b23-18-/t35?,36-,37+,38?,39?/m0/s1 3D Structure for HMDB0274531 (PGP(a-17:0/18:1(9Z)-O(12,13))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C41H78O14P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 857.009 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 856.486681188 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(14-methylhexadecanoyl)oxy]-2-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(14-methylhexadecanoyl)oxy]-2-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]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)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCC\C=C/CC1OC1CCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H78O14P2/c1-4-6-21-27-38-39(55-38)28-23-18-14-11-12-16-20-25-30-41(44)54-37(34-53-57(48,49)52-32-36(42)31-51-56(45,46)47)33-50-40(43)29-24-19-15-10-8-7-9-13-17-22-26-35(3)5-2/h18,23,35-39,42H,4-17,19-22,24-34H2,1-3H3,(H,48,49)(H2,45,46,47)/b23-18-/t35?,36-,37+,38?,39?/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZMQFGEHUWLRSFS-KXDZVTSTSA-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 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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