Mrv1652310031620002D 86 86 0 0 1 0 999 V2000 -0.4113 0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2249 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 0.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4240 -2.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 -0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8520 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0511 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 -1.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4791 -3.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 -1.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6782 -3.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1062 -3.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 -0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3054 -3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1867 0.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9876 0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2164 -0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0172 -0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2460 -1.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 -2.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7333 -4.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9028 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 -3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9325 -3.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 -3.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3604 -4.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 -3.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5596 -4.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -3.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9876 -4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9282 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1867 -4.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 -4.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8689 -6.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 -5.5149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5553 -3.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -5.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 -9.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 -10.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 -9.0981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9220 -8.8693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5257 -10.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 -9.8990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7545 -3.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -4.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 -9.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9128 -10.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4651 -8.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 -12.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -11.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -12.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -8.9613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 -8.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 -10.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 -8.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 -6.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -4.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 -6.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -5.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 -11.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 -10.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 -8.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 -11.8439 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 -9.5558 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 -7.4964 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 -2.3443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6443 -1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 1.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5596 0.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5893 -0.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0469 -1.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7037 -3.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 -4.1277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 -4.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3562 -3.5333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 -5.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 -10.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 -11.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -9.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 -8.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7238 -9.6702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 -10.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 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 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 22 21 1 0 0 0 0 23 16 1 0 0 0 0 24 22 1 0 0 0 0 25 24 2 0 0 0 0 26 23 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 2 0 0 0 0 32 30 1 0 0 0 0 33 31 1 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 39 37 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 43 42 1 0 0 0 0 45 42 1 0 0 0 0 45 44 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 47 46 1 0 0 0 0 48 40 2 0 0 0 0 49 41 2 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 44 52 1 6 0 0 0 61 37 1 0 0 0 0 61 40 1 0 0 0 0 62 38 1 0 0 0 0 39 63 1 1 0 0 0 63 41 1 0 0 0 0 64 46 1 0 0 0 0 47 65 1 6 0 0 0 45 66 1 6 0 0 0 67 53 1 0 0 0 0 67 54 1 0 0 0 0 67 55 2 0 0 0 0 67 64 1 0 0 0 0 68 56 1 0 0 0 0 68 57 1 0 0 0 0 68 58 2 0 0 0 0 68 65 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 62 1 0 0 0 0 69 66 1 0 0 0 0 70 11 1 0 0 0 0 71 13 1 0 0 0 0 72 17 1 0 0 0 0 73 18 1 0 0 0 0 74 20 1 0 0 0 0 75 21 1 0 0 0 0 76 24 1 0 0 0 0 77 25 1 0 0 0 0 78 29 1 0 0 0 0 79 31 1 0 0 0 0 39 80 1 1 0 0 0 81 42 1 0 0 0 0 82 43 1 0 0 0 0 44 83 1 1 0 0 0 45 84 1 1 0 0 0 85 46 1 0 0 0 0 47 86 1 1 0 0 0 M END > BMDB0010145 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CC([H])=C([H])CCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17-18,20-21,24-25,29,31,39,42-47,50-52H,3-10,12,14-16,19,22-23,26-28,30,32-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,18-17-,21-20-,25-24-,31-29-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > LFVYCMOQUUAYLX-KEPVAVQASA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 109.6668649090667 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.98 > 9.604727533999998 > -4.62 > 0 > 1 > -5 > 1.2072584645996232 > 0.6267671624744735 > -3.6679537745918793 > 302.57000000000005 > 265.50260000000014 > 43 > 0 > 2.53e-02 g/l > [(1S,2S,3S)-3-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010145 > PIP2(22:5(4Z,7Z,10Z,13Z,16Z)/16:0) $$$$