Mrv1652310031619592D 86 86 0 0 1 0 999 V2000 2.6786 -4.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9590 6.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -3.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6312 5.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -3.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1229 5.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 -2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7951 4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -2.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2868 3.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9590 2.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 -1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4508 2.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1229 1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6147 0.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 0.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 0.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2868 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4673 -0.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4357 1.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3199 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7469 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9921 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 -0.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9109 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8447 -2.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0252 -2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 -2.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -4.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7304 -4.2968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6973 -3.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 -2.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1753 -7.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2699 -8.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 -8.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4182 -7.6208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6075 -9.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -8.9321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1891 -4.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3861 -2.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8377 -7.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -9.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 -7.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 -9.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -11.1644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2163 -10.7351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 -9.8531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 -8.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 -8.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 -7.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 -6.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 -3.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 -5.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 -3.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 -10.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -9.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -6.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4592 -10.4073 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -9.0960 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 -6.4734 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 -1.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -0.3222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 -0.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4342 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7786 -0.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 1.7597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 1.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 1.3812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 0.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 -4.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9324 -8.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 -9.5877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 -8.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6611 -7.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 -8.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 -9.7516 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 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 2 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 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 24 1 0 0 0 0 78 28 1 0 0 0 0 79 30 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 > BMDB0010096 > bmdb > [H]\C(CCCCCCCC)=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)CCC\C([H])=C(\[H])C\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/h11,13,17-19,21-22,24,28,30,39,42-47,50-52H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > SMKWSBWMFDZPCS-FKAHKEHNSA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 109.47032066151453 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.95 > 9.604727533999998 > -4.59 > 0 > 1 > -5 > 1.2072584645996232 > 0.626767162474474 > -3.6679537745918793 > 302.57000000000005 > 265.50260000000014 > 43 > 0 > 2.68e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010096 > PIP2(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)) $$$$