Mrv1652310031619592D 80 80 0 0 1 0 999 V2000 -3.2196 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9166 -6.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5658 0.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1539 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5002 -6.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0211 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7375 -6.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -1.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0838 -7.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 -1.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3211 -6.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 -2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6674 -7.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 -3.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9047 -6.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -2.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7643 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 -3.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -3.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2509 -7.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7449 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 -5.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4882 -7.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 -6.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8345 -7.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5464 -6.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0718 -7.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 -7.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 -5.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6554 -7.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -5.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -7.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -7.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 -8.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 -7.8294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2584 -5.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 -7.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 -8.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -9.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6529 -8.1810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8351 -8.0720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4642 -9.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 -8.9437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4957 -5.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -6.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 -8.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -10.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 -7.5273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -10.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -11.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 -11.6676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 -10.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8624 -9.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -10.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 -6.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 -7.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 -6.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 -8.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 -8.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 -10.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7852 -9.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 -7.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -11.0138 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 -9.8153 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 -7.2004 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 -1.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 -2.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2897 -3.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5076 -5.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9629 -6.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 -7.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -7.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 -9.3795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -10.2512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 -8.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 -7.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 -8.8347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 -9.7064 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 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 16 1 0 0 0 0 22 20 2 0 0 0 0 23 22 1 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 2 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 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 43 40 1 0 0 0 0 43 42 1 0 0 0 0 44 41 1 0 0 0 0 45 42 1 0 0 0 0 45 44 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 42 50 1 6 0 0 0 59 35 1 0 0 0 0 59 38 1 0 0 0 0 60 36 1 0 0 0 0 37 61 1 1 0 0 0 61 39 1 0 0 0 0 62 44 1 0 0 0 0 45 63 1 6 0 0 0 43 64 1 6 0 0 0 65 51 1 0 0 0 0 65 52 1 0 0 0 0 65 53 2 0 0 0 0 65 62 1 0 0 0 0 66 54 1 0 0 0 0 66 55 1 0 0 0 0 66 56 2 0 0 0 0 66 63 1 0 0 0 0 67 57 1 0 0 0 0 67 58 2 0 0 0 0 67 60 1 0 0 0 0 67 64 1 0 0 0 0 68 17 1 0 0 0 0 69 18 1 0 0 0 0 70 20 1 0 0 0 0 71 22 1 0 0 0 0 72 25 1 0 0 0 0 73 27 1 0 0 0 0 37 74 1 1 0 0 0 75 40 1 0 0 0 0 76 41 1 0 0 0 0 42 77 1 1 0 0 0 43 78 1 1 0 0 0 79 44 1 0 0 0 0 45 80 1 1 0 0 0 M END > BMDB0010122 > bmdb > [H]\C(CCCCCCCC)=C(/[H])C\C([H])=C(\[H])CC([H])=C([H])CCCC(=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)CCCCCCCCCCCCCCC > InChI=1S/C45H83O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h17-18,20,22,25,27,37,40-45,48-50H,3-16,19,21,23-24,26,28-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b18-17-,22-20-,27-25-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > JDHOYJYCQFHESA-IVFBMHDLSA-N > C45H83O19P3 > 1021.061 > 1020.474141447 > 13 > 150 > 108.97875968396659 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.62 > 9.439433517333333 > -4.48 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 254.0674000000001 > 43 > 0 > 3.37e-02 g/l > [(1S,2S,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010122 > PIP2(20:3(5Z,8Z,11Z)/16:0) $$$$