Mrv1652303252017112D 137136 0 0 1 0 999 V2000 21.8836 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2085 -3.5898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5334 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5587 -3.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8582 -3.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6817 -4.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2338 -3.2000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.8441 -2.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6236 -3.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9090 -2.8102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5840 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2592 -2.8102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9343 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7963 -4.3991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5721 -2.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8355 -2.1253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.6471 -2.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7120 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4265 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1410 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8554 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5700 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2844 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9989 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7134 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4279 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1424 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8568 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5714 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2858 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0003 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7148 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4292 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1437 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1437 -2.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1064 -4.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 -4.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5354 -4.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2499 -4.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9643 -4.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6789 -4.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3932 -4.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1079 -4.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8222 -4.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5369 -4.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2512 -4.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9658 -4.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6802 -4.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3948 -4.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1091 -4.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8238 -4.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5381 -4.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2527 -4.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9670 -4.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9669 -5.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3122 -3.1381 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.0523 -3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6768 -2.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9476 -3.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5444 -2.3924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2697 -2.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9614 -2.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2662 -2.3031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4459 -4.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3910 -4.1376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0851 -3.9306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.6562 -4.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3637 -4.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7998 -1.2488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0720 -2.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1464 -2.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 -3.5248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0461 -4.2589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2529 -4.3245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8474 -2.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7341 -2.2097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7449 -4.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7125 -4.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4094 -2.2101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2448 -2.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2070 -4.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8556 -4.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9308 -2.2534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5903 -2.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0222 -4.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5836 -4.2589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6107 -2.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5417 -2.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0013 -4.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6377 -4.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5095 -2.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1723 -2.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1630 -4.3538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1272 -4.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8703 -2.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6720 -2.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6035 -4.2965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2017 -4.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3798 -2.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0593 -2.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2772 -4.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8722 -4.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6009 -3.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 -3.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 -5.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6128 -5.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3598 -5.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 -3.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1970 -3.6265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0434 -5.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8081 -5.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6956 -3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7187 -3.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8473 -5.7887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8178 -5.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0138 -3.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6488 -3.3931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9286 -5.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9830 -5.7255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0353 -3.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6567 -3.6396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0830 -5.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0784 -5.7956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0515 -3.7248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1331 -3.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2387 -5.7879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2029 -5.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4318 -3.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0028 -3.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2119 -5.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8742 -5.6963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9187 -3.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4503 -3.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5306 -2.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6867 -4.4244 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 1 0 0 0 0 26 25 1 0 0 0 0 27 26 2 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 24 86 1 0 0 0 0 25 87 1 0 0 0 0 25 88 1 0 0 0 0 26 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 > BMDB0096768 > 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])=C(\[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])[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/h11,13,17-19,21-22,24,28,30,41-42,45H,3-10,12,14-16,20,23,25-27,29,31-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1 > GETRJJUEVXDTQN-XNUJTNQASA-N > C44H78O13P2 > 877.0298 > 876.491765606 > 8 > 137 > 97.68368030440251 > 0 > 4 > 0 > 0 > [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid > 7.54 > 11.671289194666667 > -6.18 > 0 > 0 > -3 > 2.040206143698788 > 1.3548792964147385 > -3.410499386302644 > 195.35 > 239.3708000000001 > 43 > 0 > 5.81e-04 g/l > (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid > 0 > BMDB0096768 > PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)) $$$$