Mrv1652310031619592D 80 80 0 0 1 0 999 V2000 -15.4908 -7.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -9.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0414 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -9.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2176 -8.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 -8.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7682 -9.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -7.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9443 -9.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9865 -6.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4949 -9.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 -6.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6711 -9.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 -6.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2217 -10.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -6.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3978 -10.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -7.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9485 -11.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1246 -11.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8596 -7.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6752 -11.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8513 -11.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4020 -12.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 -9.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5781 -12.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -9.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1287 -13.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -10.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 -12.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 -11.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 -13.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 -12.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0316 -13.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 -12.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -14.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 -15.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -14.9061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5822 -14.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 -13.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 -16.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 -17.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 -16.3925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9410 -16.0180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0275 -17.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 -17.2164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9567 -15.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 -13.5224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -16.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 -17.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 -15.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 -18.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 -19.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -19.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 -18.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -18.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 -19.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 -14.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 -14.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 -14.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 -15.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 -14.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -18.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4544 -17.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 -15.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 -18.9390 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -18.4147 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 -14.8197 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 -5.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -5.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 -6.3443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 -7.8145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8596 -15.6413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -16.9168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 -18.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 -16.7670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 -15.5686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9842 -16.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -18.0402 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 1 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 1 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 22 1 0 0 0 0 24 21 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 12 1 0 0 0 0 71 14 1 0 0 0 0 72 18 1 0 0 0 0 73 21 1 0 0 0 0 39 74 1 6 0 0 0 75 42 1 0 0 0 0 76 43 1 0 0 0 0 44 77 1 1 0 0 0 45 78 1 1 0 0 0 79 46 1 0 0 0 0 47 80 1 1 0 0 0 M END > BMDB0010114 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)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/C47H89O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)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/h12,14,18,21,39,42-47,50-52H,3-11,13,15-17,19-20,22-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b14-12-,21-18-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > JQBJOUCAPXXDIQ-FZTWCYAUSA-N > C47H89O19P3 > 1051.131 > 1050.52109164 > 13 > 158 > 113.88577842126996 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-(icosanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.89 > 10.690492503999998 > -4.85 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 262.1528000000001 > 46 > 0 > 1.47e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-(icosanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010114 > PIP2(20:0/18:2(9Z,12Z)) $$$$