Mrv1652310031619582D 74 74 0 0 1 0 999 V2000 -4.2842 -1.2336 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 -3.9319 -1.9796 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 -4.4017 -2.6577 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 -4.0493 -3.4037 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 -4.5192 -4.0818 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 -4.1668 -4.8278 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 -4.6366 -5.5059 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 -4.2842 -6.2519 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 -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 -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 1 0 0 0 0 14 12 1 0 0 0 0 15 13 2 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 20 1 0 0 0 0 22 19 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 66 13 1 0 0 0 0 67 15 1 0 0 0 0 35 68 1 1 0 0 0 69 38 1 0 0 0 0 70 39 1 0 0 0 0 40 71 1 1 0 0 0 41 72 1 1 0 0 0 73 42 1 0 0 0 0 43 74 1 1 0 0 0 M END > BMDB0010072 > bmdb > [H]\C(CCCCCC)=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/C43H83O19P3/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)57-33-35(59-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)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/h13,15,35,38-43,46-48H,3-12,14,16-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b15-13-/t35-,38?,39?,40+,41+,42?,43+/m1/s1 > PSTVYZHTTXVNLO-JMBDBLDVSA-N > C43H83O19P3 > 997.039 > 996.474141447 > 13 > 148 > 107.33245622216228 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.00 > 9.274139500666667 > -4.13 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 242.63220000000013 > 43 > 0 > 7.43e-02 g/l > [(1S,2S,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010072 > PIP2(18:1(11Z)/16:0) $$$$