Mrv1572004261616112D 74 74 0 0 1 0 999 V2000 -12.9324 -6.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8822 -3.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5664 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 -3.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7431 -7.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 -4.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3772 -7.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 -4.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5539 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -4.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1880 -8.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 -4.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3647 -8.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -5.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9988 -9.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -6.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1755 -9.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8096 -10.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9862 -10.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 -8.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6203 -10.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 -9.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7970 -11.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 -9.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 -11.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 -10.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6078 -11.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 -11.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 -13.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 -14.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 -13.4248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2419 -12.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -11.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 -15.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7412 -16.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7376 -15.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -14.8112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0546 -16.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 -16.0919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6993 -13.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 -11.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -14.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 -16.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 -14.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2127 -16.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 -18.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 -18.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 -17.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -17.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 -18.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 -12.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 -13.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 -12.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 -14.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -12.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 -17.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 -16.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -13.9878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -17.6470 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 -17.3726 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5827 -13.5305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 -3.3899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 -5.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 -5.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -6.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6867 -14.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -15.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 -16.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 -15.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -14.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 -15.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -16.9152 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 2 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 2 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 46 38 1 0 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 6 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 8 1 0 0 0 0 65 10 1 0 0 0 0 66 14 1 0 0 0 0 67 16 1 0 0 0 0 33 68 1 6 0 0 0 69 36 1 0 0 0 0 70 37 1 0 0 0 0 71 38 1 0 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 > CHEM039345 > chemdb > [H]\C(CCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=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)C1([H])O > 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/h8,10,14,16,33,36-41,44-46H,3-7,9,11-13,15,17-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/b10-8+,16-14+/t33-,36?,37?,38?,39+,40?,41+/m1/s1 > WIEOPUXGFYHYFE-NAPUUPQESA-N > C41H77O19P3 > 966.969 > 966.427191253 > 13 > 140 > 101.42774055620937 > 0 > 8 > 0 > 0 > {[(1S,3S)-3-({[(2R)-2-[(9E,12E)-hexadeca-9,12-dienoyloxy]-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 4.65 > 8.023080514 > -3.76 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 234.5468000000001 > 40 > 0 > 1.68e-01 g/l > [(1S,3S)-3-{[(2R)-2-[(9E,12E)-hexadeca-9,12-dienoyloxy]-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(16:0/16:2(9Z,12Z)) $$$$