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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2063 -6.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9131 -6.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9920 -2.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 -0.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5722 -5.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 -1.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4557 -5.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 -3.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4693 -1.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -4.8103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0508 -3.8955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 -0.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3830 -6.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 -2.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9068 -3.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 -2.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 -5.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 -0.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7364 -6.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 -2.4515 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.3642 -4.3529 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -16.9820 -11.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 -4.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5309 -13.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 -6.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1587 -11.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -6.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6035 -13.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4967 -6.9408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7013 -10.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 -8.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2852 4.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0769 2.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5973 -10.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -9.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8341 2.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1621 1.3512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6950 -8.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 -10.3738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1399 -9.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 -10.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2602 -3.7719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 -1.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4682 -4.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 9 2 0 0 0 0 14 10 2 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 23 19 1 0 0 0 0 24 20 1 0 0 0 0 25 21 2 0 0 0 0 26 22 2 0 0 0 0 27 23 1 0 0 0 0 28 24 1 0 0 0 0 29 25 1 0 0 0 0 30 26 1 0 0 0 0 31 27 1 0 0 0 0 32 28 1 0 0 0 0 33 29 1 0 0 0 0 34 30 1 0 0 0 0 35 31 1 0 0 0 0 36 32 1 0 0 0 0 37 33 2 0 0 0 0 38 34 2 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 35 2 0 0 0 0 42 36 2 0 0 0 0 43 39 1 0 0 0 0 44 40 1 0 0 0 0 45 41 1 0 0 0 0 46 43 2 0 0 0 0 47 42 1 0 0 0 0 48 44 2 0 0 0 0 49 45 1 0 0 0 0 50 46 1 0 0 0 0 51 47 1 0 0 0 0 52 48 1 0 0 0 0 53 49 1 0 0 0 0 54 50 1 0 0 0 0 55 51 1 0 0 0 0 56 52 1 0 0 0 0 57 53 1 0 0 0 0 58 54 1 0 0 0 0 59 55 1 0 0 0 0 60 56 1 0 0 0 0 61 57 1 0 0 0 0 62 58 1 0 0 0 0 63 59 1 0 0 0 0 64 60 1 0 0 0 0 65 61 1 0 0 0 0 66 62 1 0 0 0 0 67 63 1 0 0 0 0 68 64 1 0 0 0 0 69 65 1 0 0 0 0 70 66 1 0 0 0 0 71 67 1 0 0 0 0 72 68 1 0 0 0 0 79 73 1 0 0 0 0 79 74 1 0 0 0 0 80 75 1 0 0 0 0 80 77 1 0 0 0 0 81 76 1 0 0 0 0 81 78 1 0 0 0 0 82 69 1 0 0 0 0 83 70 1 0 0 0 0 84 71 1 0 0 0 0 85 72 1 0 0 0 0 86 79 1 0 0 0 0 87 82 2 0 0 0 0 88 83 2 0 0 0 0 89 84 2 0 0 0 0 90 85 2 0 0 0 0 95 75 1 0 0 0 0 95 82 1 0 0 0 0 96 76 1 0 0 0 0 96 83 1 0 0 0 0 97 73 1 0 0 0 0 98 74 1 0 0 0 0 99 77 1 0 0 0 0 100 78 1 0 0 0 0 80101 1 6 0 0 0 101 84 1 0 0 0 0 81102 1 1 0 0 0 102 85 1 0 0 0 0 103 91 1 0 0 0 0 103 92 2 0 0 0 0 103 97 1 0 0 0 0 103 99 1 0 0 0 0 104 93 1 0 0 0 0 104 94 2 0 0 0 0 104 98 1 0 0 0 0 104100 1 0 0 0 0 105 9 1 0 0 0 0 106 10 1 0 0 0 0 107 13 1 0 0 0 0 108 14 1 0 0 0 0 109 21 1 0 0 0 0 110 22 1 0 0 0 0 111 25 1 0 0 0 0 112 26 1 0 0 0 0 113 33 1 0 0 0 0 114 34 1 0 0 0 0 115 35 1 0 0 0 0 116 36 1 0 0 0 0 117 37 1 0 0 0 0 118 38 1 0 0 0 0 119 41 1 0 0 0 0 120 42 1 0 0 0 0 121 43 1 0 0 0 0 122 44 1 0 0 0 0 123 46 1 0 0 0 0 124 48 1 0 0 0 0 125 79 1 0 0 0 0 80126 1 6 0 0 0 81127 1 1 0 0 0 M END > CHEM039559 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCC([H])(O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)OC(=O)CCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC > InChI=1S/C85H146O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3/h9-10,13-14,21-22,25-26,33-38,41-44,46,48,79-81,86H,5-8,11-12,15-20,23-24,27-32,39-40,45,47,49-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9+,14-10+,25-21+,26-22+,37-33+,38-34-,41-35+,42-36-,46-43+,48-44-/t79?,80-,81-/m1/s1 > OKAVBPMNVPPOML-MILOTTJZSA-N > C85H146O17P2 > 1502.034 > 1501.003527237 > 9 > 250 > 178.72443366720168 > 0 > 3 > 0 > 0 > [2-hydroxy-3-({hydroxy[(2R)-3-[(9E)-octadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy][(2R)-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-2-[(8Z,11Z,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphinic acid > 9.23 > 25.428724474666666 > -7.27 > 0 > 0 > -2 > 2.191804358217231 > 1.589737614322373 > -3.4105029523385797 > 236.9499999999999 > 436.4796999999997 > 80 > 0 > 8.13e-05 g/l > 2-hydroxy-3-{[hydroxy((2R)-3-[(9E)-octadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propoxy((2R)-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-2-[(8Z,11Z,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propoxy)phosphinic acid > 0 > CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(9Z)/18:1(9Z)) $$$$