Mrv1572004261616362D 82 82 0 0 1 0 999 V2000 4.4486 -5.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7557 -6.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 -5.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9324 -6.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 -5.1856 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 2.4361 -5.1328 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 2.0701 -4.3934 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 1.2468 -4.3406 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 0.8809 -3.6012 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 0.0576 -3.5484 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 -0.3998 -4.2350 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 -1.2231 -4.1822 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 -8.1755 -9.4637 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 -1.7720 -6.2948 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 -1.4060 -7.0342 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 -1.8634 -7.7208 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 -1.4975 -8.4602 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 -1.9549 -9.1468 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 -1.5890 -9.8862 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 -2.0464 -10.5728 0.0000 C 0 0 0 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 -1.7720 -12.7382 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 -1.6805 -11.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 -12.6326 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 -0.8572 -11.3650 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 -2.1379 -11.9988 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 -3.0527 -13.3720 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 0.7894 -5.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 -2.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 -4.9744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 -3.4427 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 -1.4060 -13.4776 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 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 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 1 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 19 1 0 0 0 0 74 22 1 0 0 0 0 75 23 1 0 0 0 0 39 76 1 1 0 0 0 77 42 1 0 0 0 0 78 43 1 0 0 0 0 79 44 1 0 0 0 0 45 80 1 1 0 0 0 81 46 1 0 0 0 0 47 82 1 1 0 0 0 M END > CHEM039439 > chemdb > [H]\C(CCCCC)=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)CCCCCCCCCCCCCCCCC > InChI=1S/C47H87O19P3/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/h11,13,17,19,22-23,39,42-47,50-52H,3-10,12,14-16,18,20-21,24-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11+,19-17+,23-22+/t39-,42?,43?,44?,45+,46?,47+/m1/s1 > JYEVSAWUKQBGJB-DXOUIXHOSA-N > C47H87O19P3 > 1049.115 > 1048.505441575 > 13 > 156 > 112.76520892991944 > 0 > 8 > 0 > 0 > {[(1S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.98 > 10.328570847333335 > -4.72 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 263.26940000000013 > 45 > 0 > 2.02e-02 g/l > [(1S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(20:3(8Z,11Z,14Z)/18:0) $$$$