Mrv1652310031619592D 86 86 0 0 1 0 999 V2000 1.9493 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6418 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0181 1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 0.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2386 1.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 1.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6149 1.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8354 1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 2.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2118 1.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 2.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4322 1.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 1.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2763 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 2.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4967 0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 1.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3408 -0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 0.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9645 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8086 -1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0290 -1.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 -1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8731 -2.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0935 -2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 -2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9376 -3.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 -3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1581 -4.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 -4.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 -5.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1313 -7.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 -6.1963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0022 -4.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -4.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4893 -9.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7593 -10.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -9.9157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6792 -9.2921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2192 -10.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4091 -10.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6258 -5.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 -4.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0294 -8.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5695 -10.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3289 -9.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4553 -10.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1435 -12.5968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1096 -11.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 -11.9732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2148 -10.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2488 -11.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4431 -9.1668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 -8.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2226 -5.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7549 -7.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6635 -5.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4893 -11.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 -11.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4091 -8.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2994 -11.7867 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 -11.1630 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 -8.3566 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5461 2.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3677 2.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 3.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8086 2.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 2.9852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8731 1.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6635 1.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5613 -0.5253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1313 0.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -1.0654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9108 -6.7364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2994 -9.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0294 -11.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 -10.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 -9.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9492 -10.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 -11.4748 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 2 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 21 1 0 0 0 0 24 22 2 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 44 52 1 6 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 12 1 0 0 0 0 72 13 1 0 0 0 0 73 14 1 0 0 0 0 74 17 1 0 0 0 0 75 18 1 0 0 0 0 76 19 1 0 0 0 0 77 21 1 0 0 0 0 78 22 1 0 0 0 0 79 24 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 44 83 1 1 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 > BMDB0010107 > bmdb > [H]\C(CCCCC)=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)CCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)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/h11-14,17-19,21-22,24,39,42-47,50-52H,3-10,15-16,20,23,25-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,14-12-,19-17-,21-18-,24-22-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > KJNITNACIIVMQN-GISMQYRLSA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 110.16364204745685 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.90 > 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,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010107 > PIP2(18:2(9Z,12Z)/20:3(8Z,11Z,14Z)) $$$$