Mrv1652310031619592D 76 76 0 0 1 0 999 V2000 3.5006 -10.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9466 -6.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -9.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1539 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -9.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9558 -7.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -8.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1631 -7.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -8.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9650 -8.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 -7.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1724 -8.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -7.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9742 -9.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2644 -6.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1816 -9.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 -5.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 -5.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 -7.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9834 -10.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -7.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 -8.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1908 -10.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -9.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9926 -11.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 -9.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2000 -11.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 -10.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0018 -12.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 -11.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2092 -12.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -11.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 -13.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6331 -13.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0294 -15.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2276 -14.5570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2368 -12.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2184 -13.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -16.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 -17.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 -16.9962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2991 -16.4017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7567 -17.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 -17.7889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4442 -12.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6239 -12.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -16.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 -17.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -16.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9846 -18.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5882 -19.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5872 -19.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 -18.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 -19.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8415 -19.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 -14.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 -14.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -13.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 -15.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0202 -14.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 -18.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -18.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0703 -15.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7864 -18.9778 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 -19.1760 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -15.0146 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 -5.4045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -4.9468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -14.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 -16.7981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5576 -18.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 -17.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 -16.2036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 -17.1944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1847 -18.5815 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 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 16 1 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 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 1 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 17 1 0 0 0 0 69 18 1 0 0 0 0 37 70 1 1 0 0 0 71 40 1 0 0 0 0 72 41 1 0 0 0 0 42 73 1 1 0 0 0 43 74 1 1 0 0 0 75 44 1 0 0 0 0 45 76 1 1 0 0 0 M END > BMDB0010115 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=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)CCCCCCCCCCCCCCC > InChI=1S/C45H87O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)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/h17-18,37,40-45,48-50H,3-16,19-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b18-17-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > FQCMYHRUTFOZPD-HPROVJMKSA-N > C45H87O19P3 > 1025.093 > 1024.505441575 > 13 > 154 > 110.36384804112306 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(11Z)-icos-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.48 > 10.163276830666664 > -4.59 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 251.83420000000012 > 45 > 0 > 2.63e-02 g/l > [(1S,2S,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(11Z)-icos-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010115 > PIP2(20:1(11Z)/16:0) $$$$