Mrv1572004261616142D 84 84 0 0 1 0 999 V2000 -0.8245 -1.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2767 4.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9705 4.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 -0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1539 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8477 5.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0312 5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7250 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9085 6.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6023 7.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 3.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 3.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 4.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7857 7.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 5.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4795 8.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 6.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6630 8.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 7.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3568 9.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 7.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5402 9.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2534 8.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2340 10.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 9.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4175 10.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 10.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 12.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 12.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 12.1833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1113 11.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 10.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 14.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 15.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 15.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 14.8066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3659 15.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 16.1334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6216 11.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 10.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 13.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 14.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5463 15.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 15.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 16.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 15.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 16.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 18.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 17.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 13.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 12.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 11.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 13.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 11.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 16.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 16.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 14.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 16.0314 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 17.4603 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 13.4797 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 0.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 -0.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 1.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 2.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 1.7529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 3.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 3.5797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 4.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 12.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 14.1942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 15.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 16.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 15.1128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0141 15.3169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 16.6438 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 2 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 23 1 0 0 0 0 26 24 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 1 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 52 44 1 0 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 5 1 0 0 0 0 71 7 1 0 0 0 0 72 11 1 0 0 0 0 73 13 1 0 0 0 0 74 17 1 0 0 0 0 75 18 1 0 0 0 0 76 20 1 0 0 0 0 77 21 1 0 0 0 0 39 78 1 1 0 0 0 79 42 1 0 0 0 0 80 43 1 0 0 0 0 81 44 1 0 0 0 0 45 82 1 1 0 0 0 83 46 1 0 0 0 0 47 84 1 1 0 0 0 M END > CHEM039358 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)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)C1([H])O > InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)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/h5,7,11,13,17-18,20-21,39,42-47,50-52H,3-4,6,8-10,12,14-16,19,22-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b7-5+,13-11+,18-17+,21-20+/t39-,42?,43?,44?,45+,46?,47+/m1/s1 > UMIWHGZMBAYHGH-GUALOJRHSA-N > C47H85O19P3 > 1047.099 > 1046.489791511 > 13 > 154 > 112.38804468143077 > 0 > 8 > 0 > 0 > {[(1S,3S)-3-({[(2R)-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyloxy]-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.96 > 9.966649190666669 > -4.61 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 264.38600000000014 > 44 > 0 > 2.60e-02 g/l > [(1S,3S)-3-{[(2R)-2-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyloxy]-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(16:0/22:4(10Z,13Z,16Z,19Z)) $$$$