Mrv1652310031619572D 74 74 0 0 1 0 999 V2000 2.3255 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2196 -2.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 -0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6770 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 -1.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3111 -3.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 -1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4877 -3.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1218 -4.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -3.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2985 -4.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 -3.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9326 -5.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 -3.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1093 -5.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5166 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7434 -6.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -2.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9201 -6.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 -3.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5542 -6.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 -4.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7309 -6.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 -4.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3649 -7.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 -5.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5416 -7.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9802 -6.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1757 -8.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 -8.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 -10.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 -9.2766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6143 -7.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3524 -8.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4204 -12.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4732 -13.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 -13.0887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6810 -12.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7866 -14.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0472 -13.9120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7910 -7.2168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 -7.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1070 -12.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2126 -14.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 -12.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9448 -14.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2129 -16.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 -15.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 -14.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 -13.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8818 -13.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 -12.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 -11.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0717 -7.8506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2547 -10.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9865 -9.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8394 -15.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3606 -14.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 -11.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 -15.4671 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 -14.0034 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 -11.4420 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 -0.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 -2.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -4.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -4.3648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -9.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1598 -13.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5260 -14.6438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3078 -13.5461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 -12.2654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7338 -13.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -14.7353 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 2 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 33 31 1 0 0 0 0 33 32 1 0 0 0 0 34 29 1 0 0 0 0 35 30 1 0 0 0 0 37 36 1 0 0 0 0 39 36 1 0 0 0 0 39 38 1 0 0 0 0 40 37 1 0 0 0 0 41 38 1 0 0 0 0 41 40 1 0 0 0 0 42 34 2 0 0 0 0 43 35 2 0 0 0 0 44 36 1 0 0 0 0 45 37 1 0 0 0 0 38 46 1 6 0 0 0 55 31 1 0 0 0 0 55 34 1 0 0 0 0 56 32 1 0 0 0 0 33 57 1 1 0 0 0 57 35 1 0 0 0 0 58 40 1 0 0 0 0 41 59 1 6 0 0 0 39 60 1 6 0 0 0 61 47 1 0 0 0 0 61 48 1 0 0 0 0 61 49 2 0 0 0 0 61 58 1 0 0 0 0 62 50 1 0 0 0 0 62 51 1 0 0 0 0 62 52 2 0 0 0 0 62 59 1 0 0 0 0 63 53 1 0 0 0 0 63 54 2 0 0 0 0 63 56 1 0 0 0 0 63 60 1 0 0 0 0 64 7 1 0 0 0 0 65 9 1 0 0 0 0 66 13 1 0 0 0 0 67 15 1 0 0 0 0 33 68 1 1 0 0 0 69 36 1 0 0 0 0 70 37 1 0 0 0 0 38 71 1 1 0 0 0 39 72 1 1 0 0 0 73 40 1 0 0 0 0 41 74 1 1 0 0 0 M END > BMDB0010056 > bmdb > [H]\C(CCC)=C(/[H])C\C([H])=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)CCCCCCCCCCCCCCC > InChI=1S/C41H77O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h7,9,13,15,33,36-41,44-46H,3-6,8,10-12,14,16-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/b9-7-,15-13-/t33-,36?,37?,38+,39+,40?,41+/m1/s1 > GSQABQVBVQXYJH-XPCZBXNVSA-N > C41H77O19P3 > 966.969 > 966.427191253 > 13 > 140 > 100.80564166658257 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 4.65 > 8.023080514 > -3.72 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 234.5468000000001 > 40 > 0 > 1.85e-01 g/l > [(1S,2S,3S)-3-{[(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010056 > PIP2(16:2(9Z,12Z)/16:0) $$$$