Mrv1652310031619592D 84 84 0 0 1 0 999 V2000 0.5791 -8.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4360 3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 -8.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1082 2.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 -8.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5999 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 -7.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2721 0.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 -6.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7638 0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7265 -5.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4360 -0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2182 -5.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9277 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 -4.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5999 -1.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 -3.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0916 -2.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 -3.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 -3.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7638 -3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -2.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9443 -3.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -2.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 -2.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7969 -4.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 -2.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4691 -5.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 -3.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6495 -5.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3217 -5.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8796 -4.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 -5.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -5.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0269 -7.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8796 -8.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 -7.6778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1743 -6.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 -6.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -9.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 -10.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -9.6700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0005 -9.1783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1897 -10.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 -10.4896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6660 -7.3939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 -6.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 -9.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -10.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 -9.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -11.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -12.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -12.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3156 -11.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9547 -11.8955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 -12.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 -7.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -7.3753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 -6.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -8.5295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 -7.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 -11.6370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -10.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -8.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 -11.9648 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 -11.8009 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -7.8670 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -3.9870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9112 -2.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 -2.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2556 -3.9870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 -1.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 -1.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.9997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 -3.3246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 -8.3402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 -9.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -11.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3244 -10.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 -9.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -11.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 -11.2467 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 1 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 1 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 17 1 0 0 0 0 71 18 1 0 0 0 0 72 19 1 0 0 0 0 73 21 1 0 0 0 0 74 22 1 0 0 0 0 75 24 1 0 0 0 0 76 28 1 0 0 0 0 77 30 1 0 0 0 0 39 78 1 6 0 0 0 79 42 1 0 0 0 0 80 43 1 0 0 0 0 44 81 1 1 0 0 0 45 82 1 1 0 0 0 83 46 1 0 0 0 0 47 84 1 1 0 0 0 M END > BMDB0010094 > 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])CCCCCCCC > InChI=1S/C47H85O19P3/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/h17-19,21-22,24,28,30,39,42-47,50-52H,3-16,20,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b19-17-,21-18-,24-22-,30-28-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > BWDYWWWDZVGVME-RVZPVBJYSA-N > C47H85O19P3 > 1047.099 > 1046.489791511 > 13 > 154 > 111.2692759493475 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.99 > 9.966649190666669 > -4.63 > 0 > 1 > -5 > 1.2072584645996232 > 0.626767162474474 > -3.6679537745918793 > 302.57000000000005 > 264.38600000000014 > 44 > 0 > 2.45e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010094 > PIP2(18:1(9Z)/20:3(5Z,8Z,11Z)) $$$$