Mrv1652310031619532D 78 78 0 0 1 0 999 V2000 20.9052 16.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 17.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1228 17.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 17.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5424 17.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 17.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7601 18.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 17.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1797 19.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2771 16.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3974 19.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 17.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8170 20.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 16.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0190 20.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4534 16.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4387 20.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0337 16.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6407 20.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 16.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4231 19.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4121 15.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6251 19.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2100 15.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4075 18.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7904 15.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9878 18.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5884 15.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7702 17.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1687 14.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9722 17.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9667 15.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3919 17.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5471 14.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5939 17.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3450 14.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3762 16.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9254 14.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3193 14.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6820 13.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1017 14.0114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9566 16.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7234 14.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1217 11.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7080 12.3990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3259 12.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4986 13.1970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1165 12.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7028 13.4146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7546 16.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9410 15.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3311 11.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5038 12.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7395 11.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0850 13.7773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3207 13.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9153 15.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9019 14.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7390 15.3935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4800 13.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3037 13.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4934 14.2126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6976 14.4302 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.1953 20.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0346 21.2153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6563 21.5922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0604 21.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0448 20.1682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6095 18.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3505 16.8176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1742 16.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8997 14.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9174 11.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2944 12.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5301 12.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9123 12.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9071 13.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2892 13.9950 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 18 1 0 0 0 0 21 19 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 2 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 2 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 37 35 1 0 0 0 0 38 36 1 0 0 0 0 41 39 1 0 0 0 0 41 40 1 0 0 0 0 42 37 1 0 0 0 0 43 38 1 0 0 0 0 45 44 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 48 46 1 0 0 0 0 49 47 1 0 0 0 0 49 48 1 0 0 0 0 50 42 2 0 0 0 0 51 43 2 0 0 0 0 52 44 1 0 0 0 0 45 53 1 6 0 0 0 54 46 1 0 0 0 0 47 55 1 1 0 0 0 56 48 1 0 0 0 0 59 39 1 0 0 0 0 59 42 1 0 0 0 0 60 40 1 0 0 0 0 41 61 1 1 0 0 0 61 43 1 0 0 0 0 49 62 1 6 0 0 0 63 57 1 0 0 0 0 63 58 2 0 0 0 0 63 60 1 0 0 0 0 63 62 1 0 0 0 0 64 11 1 0 0 0 0 65 13 1 0 0 0 0 66 17 1 0 0 0 0 67 19 1 0 0 0 0 68 23 1 0 0 0 0 69 25 1 0 0 0 0 70 29 1 0 0 0 0 71 31 1 0 0 0 0 41 72 1 1 0 0 0 73 44 1 0 0 0 0 45 74 1 1 0 0 0 75 46 1 0 0 0 0 47 76 1 1 0 0 0 77 48 1 0 0 0 0 49 78 1 1 0 0 0 M END > BMDB0009897 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=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])(O)[C@@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCCCCCC > InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,41,44-49,52-56H,3-10,12,14-16,18,20-22,24,26-28,30,32-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,25-23-,31-29-/t41-,44?,45-,46?,47-,48?,49-/m1/s1 > TZRSOYAXPAUCQM-NEZZDYEUSA-N > C49H87O13P > 915.196 > 914.588429859 > 9 > 150 > 106.41730831896592 > 0 > 6 > 0 > 0 > [(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(icosanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.96 > 11.102918583333338 > -6.56 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462031275 > -3.6458130204247565 > 209.50999999999996 > 251.8422000000001 > 42 > 0 > 2.52e-04 g/l > (2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(icosanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009897 > PI(20:4(5Z,8Z,11Z,14Z)/20:0) $$$$