Mrv1652310031619572D 72 72 0 0 1 0 999 V2000 -13.2809 -5.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -6.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5664 -6.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5664 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8520 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8520 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1375 -8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -9.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1375 -9.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 -9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4230 -9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 -10.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4230 -10.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7086 -11.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 -11.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7086 -11.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 -11.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9941 -12.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2783 -12.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9941 -13.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2783 -13.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2796 -13.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 -13.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2796 -14.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 -14.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5651 -14.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 -14.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5651 -15.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 -16.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 -18.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 -17.3467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7073 -15.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8507 -16.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5323 -19.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9448 -20.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 -20.3151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7073 -19.6006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5323 -21.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 -21.0296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9928 -16.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 -15.6967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9448 -18.8862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7698 -20.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -20.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7698 -20.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7698 -22.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5948 -21.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 -22.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 -22.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1198 -23.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 -17.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1198 -17.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 -16.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 -18.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8507 -16.9342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9448 -21.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 -21.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 -18.8862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7698 -21.7440 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 -22.4585 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 -18.1717 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 -17.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3573 -19.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3573 -21.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 -21.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 -19.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1198 -20.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1198 -21.7440 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 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 1 0 0 0 0 19 16 1 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 35 33 1 0 0 0 0 35 34 1 0 0 0 0 36 31 1 0 0 0 0 37 32 1 0 0 0 0 39 38 1 0 0 0 0 41 38 1 0 0 0 0 41 40 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 43 42 1 0 0 0 0 44 36 2 0 0 0 0 45 37 2 0 0 0 0 46 38 1 0 0 0 0 47 39 1 0 0 0 0 40 48 1 6 0 0 0 57 33 1 0 0 0 0 57 36 1 0 0 0 0 58 34 1 0 0 0 0 35 59 1 1 0 0 0 59 37 1 0 0 0 0 60 42 1 0 0 0 0 43 61 1 6 0 0 0 41 62 1 6 0 0 0 63 49 1 0 0 0 0 63 50 1 0 0 0 0 63 51 2 0 0 0 0 63 60 1 0 0 0 0 64 52 1 0 0 0 0 64 53 1 0 0 0 0 64 54 2 0 0 0 0 64 61 1 0 0 0 0 65 55 1 0 0 0 0 65 56 2 0 0 0 0 65 58 1 0 0 0 0 65 62 1 0 0 0 0 35 66 1 1 0 0 0 67 38 1 0 0 0 0 68 39 1 0 0 0 0 40 69 1 1 0 0 0 41 70 1 1 0 0 0 71 42 1 0 0 0 0 43 72 1 1 0 0 0 M END > BMDB0010035 > bmdb > [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(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)CCCCCCCCCCCCCCCCC > InChI=1S/C43H85O19P3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)59-35(33-57-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-58-65(55,56)62-41-38(46)39(47)42(60-63(49,50)51)43(40(41)48)61-64(52,53)54/h35,38-43,46-48H,3-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/t35-,38?,39?,40+,41+,42?,43+/m1/s1 > YWQDMMFQDDLESQ-AOTOSMENSA-N > C43H85O19P3 > 999.055 > 998.489791511 > 13 > 150 > 108.2514163183927 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.01 > 9.636061157333332 > -4.26 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 241.51560000000012 > 44 > 0 > 5.53e-02 g/l > [(1S,2S,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010035 > PIP2(16:0/18:0) $$$$