Mrv1652310031619582D 76 76 0 0 1 0 999 V2000 -2.3196 -1.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2016 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 -2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3914 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 -3.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1214 -7.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 -4.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3113 -7.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -4.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0412 -8.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 -5.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2311 -8.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1297 -6.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9610 -9.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1509 -9.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8809 -10.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -7.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0707 -10.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 -8.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8007 -11.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 -9.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9905 -11.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 -9.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7205 -12.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 -10.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9104 -12.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -11.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6403 -13.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 -12.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8302 -13.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1297 -12.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5601 -14.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1297 -14.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 -16.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 -15.4533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8597 -13.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 -14.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 -17.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5173 -18.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -17.6555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5818 -17.1154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8937 -18.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 -18.4656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0496 -13.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2099 -13.8942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 -16.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 -18.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -17.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0992 -19.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 -20.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 -20.0859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 -19.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 -19.9717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -20.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 -15.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 -15.2251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 -14.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 -16.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 -15.2974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 -19.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 -19.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 -16.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8291 -19.8158 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 -19.8158 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 -15.7652 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.9399 -5.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 -7.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -15.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 -17.6555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 -19.0057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -18.1956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -16.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -17.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 -19.2757 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 16 1 0 0 0 0 19 17 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 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 13 1 0 0 0 0 69 15 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 > BMDB0010074 > 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)CCCCCCCCCCCCCCCCC > InChI=1S/C45H87O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)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/h13,15,37,40-45,48-50H,3-12,14,16-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b15-13-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > XUFMOCMEMRVSRN-AKZJOANXSA-N > C45H87O19P3 > 1025.093 > 1024.505441575 > 13 > 154 > 111.68612990319839 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)-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 > 2.65e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010074 > PIP2(18:1(11Z)/18:0) $$$$