Mrv1572004261611152D 71 70 0 0 1 0 999 V2000 -16.1829 -6.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9038 -5.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -8.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 -7.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -8.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5139 -5.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2349 -6.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7613 -6.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3185 -7.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0924 -5.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6495 -7.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3397 -6.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -8.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6708 -5.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0641 -9.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9182 -6.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3115 -8.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2492 -5.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 -9.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4966 -5.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 -8.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8276 -5.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0750 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4060 -5.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6534 -5.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8063 -8.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9844 -5.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2318 -5.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 -7.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5629 -4.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 -6.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8103 -5.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 -6.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1413 -4.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 -5.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8029 -5.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 -4.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 -4.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 -4.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 -4.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -7.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -7.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 -4.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 -5.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 -4.7019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2981 -4.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 -4.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 -7.9969 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3817 -3.6880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -5.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -7.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 -6.9098 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5455 -4.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -6.7426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -6.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 -4.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 -6.8262 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.0711 -7.5987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8969 -7.4055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7544 -4.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1478 -9.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8345 -6.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 -7.8883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4130 -6.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -9.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9112 -4.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4753 -7.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 -6.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -7.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 -5.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 2 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 21 2 0 0 0 0 27 25 1 0 0 0 0 28 27 1 0 0 0 0 29 26 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 2 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 43 42 1 0 0 0 0 46 44 1 0 0 0 0 46 45 1 0 0 0 0 47 40 1 0 0 0 0 48 41 1 0 0 0 0 49 3 1 0 0 0 0 49 4 1 0 0 0 0 49 5 1 0 0 0 0 49 42 1 0 0 0 0 50 47 2 0 0 0 0 51 48 2 0 0 0 0 54 44 1 0 0 0 0 54 47 1 0 0 0 0 55 43 1 0 0 0 0 56 45 1 0 0 0 0 46 57 1 6 0 0 0 57 48 1 0 0 0 0 58 52 2 0 0 0 0 58 53 1 0 0 0 0 58 55 1 0 0 0 0 58 56 1 0 0 0 0 59 9 1 0 0 0 0 60 11 1 0 0 0 0 61 14 1 0 0 0 0 62 15 1 0 0 0 0 63 16 1 0 0 0 0 64 17 1 0 0 0 0 65 20 1 0 0 0 0 66 21 1 0 0 0 0 67 22 1 0 0 0 0 68 26 1 0 0 0 0 69 31 1 0 0 0 0 70 33 1 0 0 0 0 46 71 1 6 0 0 0 M CHG 2 49 1 53 -1 M END > CHEM037921 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP([O-])(=O)OCC[N+](C)(C)C > InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,26,31,33,46H,6-8,10,12-13,18-19,23-25,27-30,32,34-45H2,1-5H3/b11-9+,16-14+,17-15+,22-20+,26-21+,33-31+/t46-/m1/s1 > KZSXWBSDQDXESU-XTDACRSHSA-N > C48H84NO8P > 834.173 > 833.593455667 > 4 > 142 > 100.5353478477787 > 0 > 0 > 0 > 0 > (2-{[(2R)-3-[(13E,16E)-docosa-13,16-dienoyloxy]-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 6.10 > 9.498815759194922 > -7.48 > 0 > 0 > 0 > 1.8550572064469115 > -6.744160237391373 > 111.19000000000001 > 259.37270000000007 > 42 > 0 > 2.96e-05 g/l > (2-{[(2R)-3-[(13E,16E)-docosa-13,16-dienoyloxy]-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium > 0 > PC(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z)) $$$$