Mrv1652310031620002D 84 84 0 0 1 0 999 V2000 -0.9179 -3.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3586 -5.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 -3.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5578 -5.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 -2.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3289 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5281 -6.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 -3.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2993 -7.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 -2.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4984 -7.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6933 -3.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2696 -8.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4645 -4.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4688 -8.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 -4.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8077 -5.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0069 -5.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7781 -6.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 -6.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2400 -9.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 -6.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 -7.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4391 -9.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 -7.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2103 -10.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 -8.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4094 -10.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 -9.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1806 -11.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -10.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3798 -11.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 -10.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1510 -12.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -12.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 -14.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 -13.4534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4052 -11.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3501 -12.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1151 -15.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -16.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -15.7947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3224 -15.2226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7188 -16.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -16.5955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6044 -11.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7781 -11.8682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7096 -14.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 -16.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 -15.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -17.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 -18.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5022 -18.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 -17.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 -18.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -18.7692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 -13.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -13.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 -12.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 -14.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 -13.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 -17.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 -17.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 -14.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7096 -17.8540 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 -17.9684 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 -13.8497 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 -2.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 -1.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3501 -2.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4942 -3.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8374 -4.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3798 -6.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3501 -7.3105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -7.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 -13.6516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 -15.6802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 -17.0531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1335 -16.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 -14.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5206 -16.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 -17.3964 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 24 1 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 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 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 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 44 81 1 1 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 > BMDB0010143 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCCC(=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/C47H85O19P3/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/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 > KFFAKFFNUXICKJ-LBQCYWQOSA-N > C47H85O19P3 > 1047.099 > 1046.489791511 > 13 > 154 > 111.08871671302286 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-2-(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,2S,3S)-3-{[(2R)-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010143 > PIP2(22:4(10Z,13Z,16Z,19Z)/16:0) $$$$