Mrv1652310031619592D 80 80 0 0 1 0 999 V2000 -15.4539 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6289 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2164 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3914 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9789 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1539 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7414 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9164 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5039 9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6789 9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2664 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0289 10.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 10.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 12.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 12.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 10.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 12.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 12.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 14.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 13.6855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8414 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 12.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 15.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 16.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 17.1769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3645 16.3519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9355 17.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 17.5894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0164 11.5421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 12.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 15.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 15.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 17.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 16.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 17.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 16.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 18.1124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 19.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 19.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 15.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 14.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 12.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 15.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 13.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 17.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 18.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 15.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 17.1769 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 18.8269 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 15.1144 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 3.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 3.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 4.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 5.8263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 13.6855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 15.5269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 16.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 18.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 16.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 16.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 18.0019 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 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 1 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 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 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 12 1 0 0 0 0 71 14 1 0 0 0 0 72 18 1 0 0 0 0 73 21 1 0 0 0 0 39 74 1 6 0 0 0 75 42 1 0 0 0 0 76 43 1 0 0 0 0 44 77 1 1 0 0 0 45 78 1 1 0 0 0 79 46 1 0 0 0 0 47 80 1 1 0 0 0 M END > BMDB0010103 > 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)CCCCCCCCCCCCCCCCCCC > InChI=1S/C47H89O19P3/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/h12,14,18,21,39,42-47,50-52H,3-11,13,15-17,19-20,22-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b14-12-,21-18-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > XPEDIPMFFYTKTO-FZTWCYAUSA-N > C47H89O19P3 > 1051.131 > 1050.52109164 > 13 > 158 > 113.6815475085782 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.90 > 10.690492503999998 > -4.85 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 262.1528000000001 > 46 > 0 > 1.49e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010103 > PIP2(18:2(9Z,12Z)/20:0) $$$$