Mrv1572004261616392D 86 86 0 0 1 0 999 V2000 -1.4112 0.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2123 -1.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 -0.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 -0.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7256 -0.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 -0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3672 0.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2389 1.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5402 0.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8805 1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3101 1.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7522 2.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 1.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9823 2.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9252 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0840 3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 3.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9557 4.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1857 5.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 4.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0574 5.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 5.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2875 6.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 5.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1592 7.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9245 6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3892 7.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5661 6.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2609 8.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 9.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4644 10.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5927 9.5358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4378 7.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4910 8.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8387 11.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3201 12.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 12.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 11.9845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6165 13.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4314 13.3961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6679 7.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8494 7.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 11.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 12.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7650 12.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 12.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 14.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 13.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 14.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 15.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6905 15.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6459 10.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 9.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 8.2022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 10.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3626 9.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 13.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7278 14.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1723 11.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 13.7811 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2092 14.8076 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8759 10.5730 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 1.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 -1.1328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 1.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 0.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3938 3.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3407 2.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 2.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 3.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 2.6457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 4.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 9.8321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 11.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8015 13.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 13.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4686 12.1129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1351 12.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9128 14.0377 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 2 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 2 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 1 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 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 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 5 1 0 0 0 0 71 7 1 0 0 0 0 72 11 1 0 0 0 0 73 13 1 0 0 0 0 74 14 1 0 0 0 0 75 16 1 0 0 0 0 76 17 1 0 0 0 0 77 19 1 0 0 0 0 78 22 1 0 0 0 0 79 23 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 > CHEM039449 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=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)C1([H])O)OC(=O)CCCCCCCCC\C([H])=C(/[H])CCCCCC > 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/h5,7,11,13-14,16-17,19,22-23,39,42-47,50-52H,3-4,6,8-10,12,15,18,20-21,24-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b7-5+,13-11+,16-14+,19-17+,23-22+/t39-,42?,43?,44?,45+,46?,47+/m1/s1 > ITRIIJLIQMKNIJ-DGHFYYLXSA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 111.57399260576003 > 0 > 8 > 0 > 0 > {[(1S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.91 > 9.604727533999998 > -4.52 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 265.50260000000014 > 43 > 0 > 3.16e-02 g/l > [(1S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(11Z)) $$$$