Mrv1652310031620002D 82 82 0 0 1 0 999 V2000 -1.8414 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8039 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9789 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5664 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7414 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3289 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5039 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0914 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2664 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0289 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 -10.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 -10.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 -12.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -12.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -13.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -12.7499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -10.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -12.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -14.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -15.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -14.3999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5230 -13.9874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5230 -15.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -15.2249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6039 -10.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -11.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -13.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -15.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -13.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -16.1605 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 -0.9059 -17.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -16.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -16.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -17.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 -12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -12.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -11.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -13.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -12.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -16.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -15.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -13.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -16.8749 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -16.4624 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -12.7499 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 -3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 -4.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 -6.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 -7.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -8.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -8.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -12.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -14.8124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -16.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -14.8124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -13.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -14.8124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -16.0499 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 1 0 0 0 0 22 20 1 0 0 0 0 23 22 2 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 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 1 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 19 1 0 0 0 0 74 22 1 0 0 0 0 75 23 1 0 0 0 0 39 76 1 1 0 0 0 77 42 1 0 0 0 0 78 43 1 0 0 0 0 44 79 1 1 0 0 0 45 80 1 1 0 0 0 81 46 1 0 0 0 0 47 82 1 1 0 0 0 M END > BMDB0010128 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=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)CCCCCCCCCCCCCCCCC > InChI=1S/C47H87O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)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/h11,13,17,19,22-23,39,42-47,50-52H,3-10,12,14-16,18,20-21,24-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,19-17-,23-22-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > JYEVSAWUKQBGJB-DEQKFKOPSA-N > C47H87O19P3 > 1049.115 > 1048.505441575 > 13 > 156 > 112.56737822286965 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.98 > 10.328570847333335 > -4.72 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 263.26940000000013 > 45 > 0 > 2.02e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010128 > PIP2(20:3(8Z,11Z,14Z)/18:0) $$$$