Mrv1652310031619582D 80 80 0 0 1 0 999 V2000 6.1499 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 0.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4355 -4.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 -0.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 -4.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 -1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 -1.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -4.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5684 -2.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -4.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5684 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 -4.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -4.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 -6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 -7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 -9.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 -9.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 -9.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 -11.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 -12.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 -11.4908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9961 -9.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -10.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 -13.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 -14.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 -14.4592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1382 -13.7447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9632 -15.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 -15.1737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7105 -10.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 -9.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 -13.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2007 -14.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -14.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2007 -15.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2007 -16.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0257 -15.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -16.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -17.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 -17.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -11.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 -11.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 -10.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -12.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -11.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 -15.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 -15.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 -13.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2007 -15.8881 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 -16.6026 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 -12.3158 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.2829 -2.4158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2829 -4.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -2.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -3.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 -11.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7882 -13.7447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7882 -15.1737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -15.1737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -13.7447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 -14.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 -15.8881 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 2 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 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 14 1 0 0 0 0 71 16 1 0 0 0 0 72 17 1 0 0 0 0 73 19 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 > BMDB0010080 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=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)CCCCCCCCC\C([H])=C(\[H])CCCCCCCC > 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/h14,16-17,19,39,42-47,50-52H,3-13,15,18,20-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b16-14-,19-17-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > CQXXCKGFDYPCTH-GLSQXXCWSA-N > C47H89O19P3 > 1051.131 > 1050.52109164 > 13 > 158 > 114.53041546029993 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.90 > 10.690492503999998 > -4.83 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 262.1528000000001 > 46 > 0 > 1.56e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010080 > PIP2(18:1(11Z)/20:1(11Z)) $$$$