Mrv1652310031619592D 78 78 0 0 1 0 999 V2000 -0.6430 -2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9762 -6.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4652 -2.1830 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 -1.9351 -2.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8016 -7.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 -2.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9794 -7.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 -3.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6270 -7.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 -3.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8048 -7.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5192 -4.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4524 -8.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1668 -4.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6302 -8.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6366 -5.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -6.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9922 -5.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2778 -9.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 -5.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 -6.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4556 -9.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 -7.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1032 -10.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 -7.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2810 -10.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -8.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9287 -11.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 -9.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1064 -11.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 -9.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 -11.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 -12.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -13.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 -12.8299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1700 -10.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9319 -12.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -14.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 -15.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 -14.7274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5025 -14.2576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6382 -15.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 -15.5496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3478 -10.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -11.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9266 -14.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0623 -15.7845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 -14.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -16.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 -17.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -17.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -16.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 -16.9095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -17.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -12.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -12.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6398 -11.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -13.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 -12.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -16.7242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -16.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 -13.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 -17.0766 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 -16.8417 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 -12.9655 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.4017 -2.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3414 -4.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4588 -5.4381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 -6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 -12.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9945 -14.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3841 -16.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 -15.1972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 -13.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 -15.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 -16.3718 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 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 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 37 72 1 1 0 0 0 73 40 1 0 0 0 0 74 41 1 0 0 0 0 42 75 1 1 0 0 0 43 76 1 1 0 0 0 77 44 1 0 0 0 0 45 78 1 1 0 0 0 M END > BMDB0010119 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=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/C45H85O19P3/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/h11,13,17-18,37,40-45,48-50H,3-10,12,14-16,19-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b13-11-,18-17-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > ZWNQCCLDCGTEIY-HOIOQRDMSA-N > C45H85O19P3 > 1023.077 > 1022.489791511 > 13 > 152 > 109.29941792344637 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.48 > 9.801355174000001 > -4.46 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 252.95080000000013 > 44 > 0 > 3.51e-02 g/l > [(1S,2S,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010119 > PIP2(20:2(11Z,14Z)/16:0) $$$$