Mrv1652310031619592D 84 84 0 0 1 0 999 V2000 -8.5698 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7998 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6715 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 1.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9016 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7732 -0.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3377 2.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0033 0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 3.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 3.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5166 1.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 3.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3883 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 4.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0299 2.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7998 2.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3131 3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5432 4.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 3.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4149 4.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 4.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6449 5.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 4.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5166 6.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 5.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7467 6.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 5.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6183 7.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 8.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8218 9.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9501 8.5250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7952 6.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 7.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 10.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 11.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3075 11.7437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0111 10.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9739 12.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 12.3853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0253 6.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2068 6.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8998 10.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 11.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1224 11.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 11.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 13.5852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 12.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 13.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2082 14.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 14.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0033 9.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9370 8.7922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 7.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4634 9.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7201 8.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 12.8986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 13.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5297 10.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6403 12.7702 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.5666 13.7968 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.2334 9.5622 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.3617 -0.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 3.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1050 1.1903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 4.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6183 2.5239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 4.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9016 3.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 4.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1802 8.8213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 10.7171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 12.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6038 12.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8261 11.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4925 11.6153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 13.0269 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 2 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 2 0 0 0 0 22 20 1 0 0 0 0 23 21 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 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 6 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 12 1 0 0 0 0 72 13 1 0 0 0 0 73 14 1 0 0 0 0 74 17 1 0 0 0 0 75 18 1 0 0 0 0 76 19 1 0 0 0 0 77 21 1 0 0 0 0 39 78 1 6 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 > BMDB0010105 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)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/h11-14,17-19,21,39,42-47,50-52H,3-10,15-16,20,22-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,14-12-,19-17-,21-18-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > FAHQSJXLNNVYOY-UUNXRMDLSA-N > C47H85O19P3 > 1047.099 > 1046.489791511 > 13 > 154 > 111.3933756588054 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.95 > 9.966649190666669 > -4.56 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 264.38600000000014 > 44 > 0 > 2.90e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010105 > PIP2(18:2(9Z,12Z)/20:2(11Z,14Z)) $$$$