Mrv1572004261616392D 86 86 0 0 1 0 999 V2000 -4.4297 -7.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1395 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2316 -6.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3469 1.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 -6.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7524 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 -5.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9597 0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -5.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3653 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -4.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5726 0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 -4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9782 -0.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 -3.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1855 0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 -2.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9874 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 -2.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -1.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1947 1.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9966 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0058 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 1.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2131 3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0150 4.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 4.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 3.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0242 5.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 5.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 7.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 6.3726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2500 4.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2316 5.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2857 8.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7136 9.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3153 9.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 8.9038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9424 10.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7433 10.2909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4573 4.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 4.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0568 7.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9128 9.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1162 9.8946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 9.6882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 11.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 10.2909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 11.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 12.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 12.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 7.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 6.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 4.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 7.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 6.1438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 10.6872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 11.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 8.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 10.4890 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4001 11.6780 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 7.5167 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 -3.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 -4.8393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 -3.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5818 1.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 -1.8647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6003 0.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 -0.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 -1.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 0.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 1.9107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 6.6014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4848 8.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 9.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5441 10.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8873 9.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 9.4982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 10.8854 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 2 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 19 1 0 0 0 0 21 18 2 0 0 0 0 22 20 1 0 0 0 0 23 22 2 0 0 0 0 24 21 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 2 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 35 33 1 0 0 0 0 36 34 1 0 0 0 0 39 37 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 43 42 1 0 0 0 0 45 42 1 0 0 0 0 45 44 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 47 46 1 0 0 0 0 48 40 2 0 0 0 0 49 41 2 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 44 1 0 0 0 0 61 37 1 0 0 0 0 61 40 1 0 0 0 0 62 38 1 0 0 0 0 39 63 1 6 0 0 0 63 41 1 0 0 0 0 64 46 1 0 0 0 0 47 65 1 6 0 0 0 45 66 1 6 0 0 0 67 53 1 0 0 0 0 67 54 1 0 0 0 0 67 55 2 0 0 0 0 67 64 1 0 0 0 0 68 56 1 0 0 0 0 68 57 1 0 0 0 0 68 58 2 0 0 0 0 68 65 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 62 1 0 0 0 0 69 66 1 0 0 0 0 70 11 1 0 0 0 0 71 13 1 0 0 0 0 72 17 1 0 0 0 0 73 18 1 0 0 0 0 74 19 1 0 0 0 0 75 21 1 0 0 0 0 76 22 1 0 0 0 0 77 23 1 0 0 0 0 78 27 1 0 0 0 0 79 29 1 0 0 0 0 39 80 1 6 0 0 0 81 42 1 0 0 0 0 82 43 1 0 0 0 0 83 44 1 0 0 0 0 45 84 1 1 0 0 0 85 46 1 0 0 0 0 47 86 1 1 0 0 0 M END > CHEM039446 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)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)C1([H])O > InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17-19,21-23,27,29,39,42-47,50-52H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11+,19-17+,21-18+,23-22+,29-27+/t39-,42?,43?,44?,45+,46?,47+/m1/s1 > OYOHUHTZZDHFAS-XQLNHPKWSA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 111.04154010810102 > 0 > 8 > 0 > 0 > {[(1S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9E)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.95 > 9.604727533999998 > -4.59 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 265.50260000000014 > 43 > 0 > 2.70e-02 g/l > [(1S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9E)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) $$$$