Mrv1652310031619572D 74 74 0 0 1 0 999 V2000 1.0461 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9789 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5664 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7414 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3289 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5039 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0914 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2664 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0289 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 12.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 11.5421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9039 10.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 13.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 14.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 15.0335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9520 14.2085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5230 15.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 15.4460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3164 11.5421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 10.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 12.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 13.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 15.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 14.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 15.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 14.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 15.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 17.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 17.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 12.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 12.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 10.8276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 12.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 10.8276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 15.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 16.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 13.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 15.0335 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 16.6835 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 12.9710 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 5.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 6.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 12.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 13.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 14.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 15.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 14.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 14.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 15.8585 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 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 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 > BMDB0010036 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(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 > InChI=1S/C43H83O19P3/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/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 > CLHCYGPNJHZDRS-JMBDBLDVSA-N > C43H83O19P3 > 997.039 > 996.474141447 > 13 > 148 > 106.30345164443952 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(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)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010036 > PIP2(16:0/18:1(11Z)) $$$$