Mrv1652310031619592D 82 82 0 0 1 0 999 V2000 1.9527 0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3443 2.2275 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 -13.5744 2.5239 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 -12.9327 2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1628 2.3016 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 -11.5212 1.7830 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 -10.7513 2.0794 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 -10.1096 1.5608 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 -9.3397 1.8571 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 -9.2114 2.6721 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 3.4926 0.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7492 2.3016 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 1.9527 4.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2380 0.7458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6981 1.3385 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 -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 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 2 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 18 1 0 0 0 0 21 19 1 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 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 43 40 1 0 0 0 0 43 42 1 0 0 0 0 44 41 1 0 0 0 0 45 42 1 0 0 0 0 45 44 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 42 50 1 6 0 0 0 59 35 1 0 0 0 0 59 38 1 0 0 0 0 60 36 1 0 0 0 0 37 61 1 6 0 0 0 61 39 1 0 0 0 0 62 44 1 0 0 0 0 45 63 1 6 0 0 0 43 64 1 6 0 0 0 65 51 1 0 0 0 0 65 52 1 0 0 0 0 65 53 2 0 0 0 0 65 62 1 0 0 0 0 66 54 1 0 0 0 0 66 55 1 0 0 0 0 66 56 2 0 0 0 0 66 63 1 0 0 0 0 67 57 1 0 0 0 0 67 58 2 0 0 0 0 67 60 1 0 0 0 0 67 64 1 0 0 0 0 68 5 1 0 0 0 0 69 7 1 0 0 0 0 70 11 1 0 0 0 0 71 13 1 0 0 0 0 72 14 1 0 0 0 0 73 16 1 0 0 0 0 74 17 1 0 0 0 0 75 19 1 0 0 0 0 37 76 1 6 0 0 0 77 40 1 0 0 0 0 78 41 1 0 0 0 0 42 79 1 1 0 0 0 43 80 1 1 0 0 0 81 44 1 0 0 0 0 45 82 1 1 0 0 0 M END > BMDB0010112 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=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)CCCCCCCCC\C([H])=C(\[H])CCCCCC > InChI=1S/C45H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h5,7,11,13-14,16-17,19,37,40-45,48-50H,3-4,6,8-10,12,15,18,20-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b7-5-,13-11-,16-14-,19-17-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > UHQGLFBABBFKLZ-OQZOEUMNSA-N > C45H81O19P3 > 1019.045 > 1018.458491382 > 13 > 148 > 106.71795316179686 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.56 > 9.077511860666668 > -4.36 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 255.1840000000001 > 42 > 0 > 4.42e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010112 > PIP2(18:3(9Z,12Z,15Z)/18:1(11Z)) $$$$