Mrv1652310031620002D 82 82 0 0 1 0 999 V2000 0.1798 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4397 -3.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6770 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0232 -3.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 0.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2605 -3.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 -0.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6068 -3.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 -0.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8441 -3.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 -0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1904 -3.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 -3.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3963 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1590 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7740 -4.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2680 -1.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6142 -1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0113 -3.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7232 -2.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3575 -4.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 -3.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5948 -3.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9411 -4.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1978 -2.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 -4.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4351 -1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 -4.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 -3.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -4.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7814 -2.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -4.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -8.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 -9.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -7.7982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3358 -7.6892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2933 -9.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 -8.5609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0187 -1.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 -3.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6568 -8.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -9.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 -7.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5492 -10.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 -11.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 -11.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 -8.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 -7.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -7.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 -6.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 -3.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 -5.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -4.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -9.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6143 -8.6698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -6.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 -10.6310 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 -8.0161 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 -6.2728 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6724 -1.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 -0.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 1.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9411 1.0243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8128 -0.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 -1.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4859 -3.0646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 -3.7566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 -4.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 -8.9967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -9.8683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 -7.9071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1675 -7.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 -8.4519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 -9.3236 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 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 2 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 2 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 11 1 0 0 0 0 69 13 1 0 0 0 0 70 17 1 0 0 0 0 71 18 1 0 0 0 0 72 20 1 0 0 0 0 73 22 1 0 0 0 0 74 25 1 0 0 0 0 75 27 1 0 0 0 0 37 76 1 1 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 > BMDB0010132 > bmdb > [H]C(CCCCC)=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCC(=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/C45H81O19P3/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/h11,13,17-18,20,22,25,27,37,40-45,48-50H,3-10,12,14-16,19,21,23-24,26,28-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b13-11-,18-17-,22-20-,27-25-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > KWZURDRDZXAUBA-BODRZFFPSA-N > C45H81O19P3 > 1019.045 > 1018.458491382 > 13 > 148 > 106.99020444659052 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.61 > 9.077511860666668 > -4.40 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 255.1840000000001 > 42 > 0 > 4.03e-02 g/l > [(1S,2S,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010132 > PIP2(20:4(5Z,8Z,11Z,14Z)/16:0) $$$$