Mrv1652310031619582D 84 84 0 0 1 0 999 V2000 -0.1793 5.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8897 9.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 5.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3270 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5231 9.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 6.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9604 10.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2693 7.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1566 10.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 7.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5939 10.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 8.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7901 10.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 7.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2274 11.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6809 7.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4235 10.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 8.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3593 9.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8608 11.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 9.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0570 11.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0378 10.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4943 12.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 10.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6905 11.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 9.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1278 12.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 9.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3239 12.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6263 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7612 12.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 10.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9574 12.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 11.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 13.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 14.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 13.4952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3947 13.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 12.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 13.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 13.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 14.9986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0972 14.1947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6751 14.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 15.2397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6359 14.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 12.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 12.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 13.3105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 15.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 13.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6301 14.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6707 13.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2168 17.2096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 16.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 17.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 15.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 15.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5909 13.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 13.9129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 12.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 14.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 16.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 13.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 14.3555 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 16.6062 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 14.5163 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 8.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5555 8.9007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2435 7.0907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 8.6686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4043 10.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2789 11.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 9.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 9.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 14.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 13.0693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 14.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 15.8024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 14.7574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 14.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 15.4809 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 16 1 0 0 0 0 19 17 2 0 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 2 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 2 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 11 1 0 0 0 0 71 13 1 0 0 0 0 72 17 1 0 0 0 0 73 19 1 0 0 0 0 74 22 1 0 0 0 0 75 24 1 0 0 0 0 76 28 1 0 0 0 0 77 30 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 > BMDB0010070 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)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 > InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)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/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,19-17-,24-22-,30-28-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > CNWINRVXAYPOMW-NMTKJFGTSA-N > C47H85O19P3 > 1047.099 > 1046.489791511 > 13 > 154 > 112.09071965076119 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 6.00 > 9.966649190666669 > -4.64 > 0 > 1 > -5 > 1.2072584645996232 > 0.626767162474474 > -3.6679537745918793 > 302.57000000000005 > 264.38600000000014 > 44 > 0 > 2.42e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010070 > PIP2(18:0/20:4(5Z,8Z,11Z,14Z)) $$$$