Mrv1652303252017102D 137136 0 0 1 0 999 V2000 21.8847 -3.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2096 -3.5763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5344 -3.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5598 -3.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8593 -3.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6827 -4.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2349 -3.1866 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.8451 -2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6247 -3.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9100 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5851 -3.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2602 -2.7968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9354 -3.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7973 -4.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5732 -2.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8366 -2.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.6482 -2.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9986 -3.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7131 -3.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4275 -3.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1420 -3.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8565 -3.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5710 -3.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2855 -3.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -3.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7145 -3.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4289 -3.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1434 -3.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8579 -3.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5724 -3.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2869 -3.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0014 -3.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7158 -3.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4303 -3.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1448 -3.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1448 -2.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3931 -4.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1074 -4.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8221 -4.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5364 -4.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2510 -4.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9653 -4.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6799 -4.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3943 -4.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1090 -4.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8233 -4.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5379 -4.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2523 -4.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9669 -4.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6812 -4.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3958 -4.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1102 -4.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8248 -4.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5392 -4.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2538 -4.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9682 -4.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9680 -5.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3133 -3.1247 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.0534 -3.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6779 -2.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9486 -3.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5301 -2.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2705 -2.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9314 -2.3948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2453 -2.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3451 -4.7105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3285 -4.1817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0137 -4.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5878 -4.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3812 -3.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8475 -1.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1691 -2.1802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1032 -2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0644 -3.6011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0534 -4.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2541 -4.3085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9073 -2.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8097 -2.2288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7358 -4.3104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7228 -4.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4660 -2.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1528 -2.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2346 -4.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8991 -4.2944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2421 -2.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0766 -2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1917 -4.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9806 -4.3839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1501 -2.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8076 -2.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0173 -4.2714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6386 -4.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4832 -2.2693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2092 -2.2368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1606 -4.3387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1443 -4.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8707 -2.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6965 -2.2173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6408 -4.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3086 -4.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4005 -2.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0541 -2.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2587 -4.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8578 -4.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5978 -3.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 -3.8344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7689 -5.0837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6682 -5.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4127 -5.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1765 -3.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2175 -3.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0770 -5.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8472 -5.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7046 -3.6189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8332 -3.6742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8855 -5.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8137 -5.7287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1134 -3.6274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8283 -3.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0497 -5.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8575 -5.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1375 -3.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7126 -3.5888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0889 -5.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0692 -5.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0685 -3.7054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1553 -3.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2167 -5.7702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1558 -5.7488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4390 -3.5095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9939 -3.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2726 -5.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8931 -5.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9231 -3.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4455 -3.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5296 -2.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5812 -4.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 6 0 0 0 7 4 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 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 2 14 1 1 0 0 0 13 15 1 0 0 0 0 12 16 1 6 0 0 0 12 17 1 1 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 2 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 2 0 0 0 0 5 35 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 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 6 1 0 0 0 0 56 57 2 0 0 0 0 59 58 2 0 0 0 0 60 58 1 0 0 0 0 61 58 1 0 0 0 0 15 58 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 3 64 1 0 0 0 0 3 65 1 0 0 0 0 9 66 1 0 0 0 0 11 67 1 0 0 0 0 11 68 1 0 0 0 0 13 69 1 0 0 0 0 13 70 1 0 0 0 0 17 71 1 0 0 0 0 18 72 1 0 0 0 0 18 73 1 0 0 0 0 18 74 1 0 0 0 0 19 75 1 0 0 0 0 19 76 1 0 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 21 79 1 0 0 0 0 21 80 1 0 0 0 0 22 81 1 0 0 0 0 22 82 1 0 0 0 0 23 83 1 0 0 0 0 23 84 1 0 0 0 0 24 85 1 0 0 0 0 25 86 1 0 0 0 0 26 87 1 0 0 0 0 26 88 1 0 0 0 0 27 89 1 0 0 0 0 27 90 1 0 0 0 0 28 91 1 0 0 0 0 28 92 1 0 0 0 0 29 93 1 0 0 0 0 29 94 1 0 0 0 0 30 95 1 0 0 0 0 30 96 1 0 0 0 0 31 97 1 0 0 0 0 31 98 1 0 0 0 0 32 99 1 0 0 0 0 32100 1 0 0 0 0 33101 1 0 0 0 0 33102 1 0 0 0 0 34103 1 0 0 0 0 34104 1 0 0 0 0 37105 1 0 0 0 0 37106 1 0 0 0 0 37107 1 0 0 0 0 38108 1 0 0 0 0 38109 1 0 0 0 0 39110 1 0 0 0 0 39111 1 0 0 0 0 40112 1 0 0 0 0 40113 1 0 0 0 0 41114 1 0 0 0 0 41115 1 0 0 0 0 42116 1 0 0 0 0 43117 1 0 0 0 0 44118 1 0 0 0 0 44119 1 0 0 0 0 45120 1 0 0 0 0 46121 1 0 0 0 0 47122 1 0 0 0 0 47123 1 0 0 0 0 48124 1 0 0 0 0 49125 1 0 0 0 0 50126 1 0 0 0 0 50127 1 0 0 0 0 51128 1 0 0 0 0 52129 1 0 0 0 0 53130 1 0 0 0 0 53131 1 0 0 0 0 54132 1 0 0 0 0 54133 1 0 0 0 0 55134 1 0 0 0 0 55135 1 0 0 0 0 60136 1 0 0 0 0 61137 1 0 0 0 0 M END > BMDB0096758 > bmdb > [H]O[C@@]([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])([H])OP(=O)(O[H])OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > InChI=1S/C44H78O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22,24,28,30,41-42,45H,3-10,12,15,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,16-14-,19-17-,24-22-,30-28-/t41-,42+/m0/s1 > YNPFXNKKTUAYEG-FKNVVCOASA-N > C44H78O13P2 > 877.0298 > 876.491765606 > 8 > 137 > 97.95862098821773 > 0 > 4 > 0 > 0 > [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid > 7.55 > 11.671289194666667 > -6.18 > 0 > 0 > -3 > 2.040206143698788 > 1.3548792964147385 > -3.410499386302644 > 195.35 > 239.3708000000001 > 43 > 0 > 5.84e-04 g/l > (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid > 0 > BMDB0096758 > PGP(18:1(11Z)/20:4(5Z,8Z,11Z,14Z)) $$$$