Mrv1652310031619592D 80 80 0 0 1 0 999 V2000 -1.6403 -3.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8310 0.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -2.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1894 0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4194 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7778 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0079 0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3663 1.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5963 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9547 1.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 1.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0831 2.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 4.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5698 3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 4.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 4.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 5.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0565 5.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 6.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4149 5.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1802 6.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5432 6.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 7.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9016 6.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 7.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0299 7.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1050 9.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0033 10.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 9.6363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2068 8.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3883 8.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8222 11.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5258 12.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1557 12.2821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6371 11.6405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0444 13.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8594 13.0521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5652 8.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6183 8.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3036 11.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7109 12.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9707 12.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8048 13.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0614 14.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1182 14.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3117 14.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8516 14.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7853 15.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0565 9.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8962 9.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9767 8.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7732 10.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5166 9.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7481 13.9503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3780 13.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9335 10.8706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9331 14.0786 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.0816 14.4636 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.4149 10.2290 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.4680 0.3013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1848 1.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 1.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 3.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2334 10.1549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 11.8972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2295 13.3087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6743 12.9237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4521 11.5122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3408 12.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5630 13.8220 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 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 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 > BMDB0010116 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C([H])=C(\[H])CCCCCCCC)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 > InChI=1S/C47H89O19P3/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/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 > XNRADWJBCQHLCV-GLSQXXCWSA-N > C47H89O19P3 > 1051.131 > 1050.52109164 > 13 > 158 > 113.49061848792272 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(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)-3-[(11Z)-icos-11-enoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010116 > PIP2(20:1(11Z)/18:1(11Z)) $$$$