Mrv1652310031619582D 76 76 0 0 1 0 999 V2000 3.8065 -9.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2147 -6.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 -9.5165 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 2.6173 -8.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0255 -7.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -8.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2022 -7.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -7.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8363 -8.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 -7.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0130 -8.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 -7.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6471 -9.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 -7.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8238 -9.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 -6.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4579 -10.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7737 -6.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6346 -10.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2686 -10.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 -7.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4453 -10.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 -8.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0794 -11.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 -9.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 -11.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -9.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8902 -12.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 -10.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 -12.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 -11.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 -13.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -13.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 -14.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -14.1642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1396 -12.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 -13.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -15.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -16.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 -16.0080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4080 -15.5506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5137 -17.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 -16.8313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3163 -12.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4203 -12.6854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 -15.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 -17.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -15.6420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 -17.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 -19.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -18.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 -18.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 -18.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 -18.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 -13.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -13.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 -12.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4992 -14.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 -14.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5665 -18.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 -17.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -14.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 -18.3864 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -18.1120 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 -14.2699 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 -5.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 -5.6082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 -14.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 -16.2824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -17.5631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -16.4654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 -15.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 -16.3739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1729 -17.6546 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 1 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 2 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 17 1 0 0 0 0 69 19 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 > BMDB0010087 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=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/h17,19,37,40-45,48-50H,3-16,18,20-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b19-17-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > DCACUPDEXDAKPU-HJTCNKKKSA-N > C45H87O19P3 > 1025.093 > 1024.505441575 > 13 > 154 > 110.74760753459867 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.47 > 10.163276830666664 > -4.59 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 251.83420000000012 > 45 > 0 > 2.64e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010087 > PIP2(18:1(9Z)/18:0) $$$$