Mrv1652310031619552D 84 84 0 0 1 0 999 V2000 14.0662 19.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 19.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5035 18.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 19.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6997 18.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 19.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1370 18.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 20.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3331 18.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 19.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7704 17.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 20.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9666 17.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4908 20.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4039 17.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 20.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6001 17.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 20.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3589 18.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9216 18.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4201 21.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 19.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 21.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2431 20.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 21.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0470 19.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5904 21.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2881 19.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1531 22.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0920 19.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 21.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6547 19.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5197 22.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4135 20.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3235 22.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9762 21.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9408 25.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2623 26.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6193 23.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2527 23.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6997 25.9805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0566 23.1959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8862 22.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7350 21.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4135 26.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5991 27.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6245 26.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2068 27.4838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9958 27.7249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0212 26.6799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8958 26.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6450 23.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9312 21.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0168 25.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3881 27.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4389 25.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6035 28.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2115 27.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7292 29.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7594 29.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0255 27.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1916 27.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3781 24.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6900 22.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0662 26.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2977 22.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1814 28.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2322 26.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9704 28.7699 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.6289 27.0015 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.0374 16.7913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5551 18.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8766 19.7615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0020 20.9682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7254 18.6013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8958 18.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5035 25.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8154 23.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2024 26.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7847 27.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8355 25.8761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3924 28.2876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8101 26.9211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4178 27.2426 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 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 21 1 0 0 0 0 24 22 2 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 2 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 41 37 1 0 0 0 0 41 38 1 0 0 0 0 42 39 1 0 0 0 0 42 40 1 0 0 0 0 43 35 1 0 0 0 0 44 36 1 0 0 0 0 46 45 1 0 0 0 0 47 45 1 0 0 0 0 49 46 1 0 0 0 0 49 48 1 0 0 0 0 50 47 1 0 0 0 0 50 48 1 0 0 0 0 41 51 1 6 0 0 0 52 43 2 0 0 0 0 53 44 2 0 0 0 0 54 45 1 0 0 0 0 55 46 1 0 0 0 0 56 47 1 0 0 0 0 48 57 1 6 0 0 0 63 37 1 0 0 0 0 63 39 1 0 0 0 0 64 40 1 0 0 0 0 64 43 1 0 0 0 0 65 38 1 0 0 0 0 42 66 1 1 0 0 0 66 44 1 0 0 0 0 49 67 1 1 0 0 0 50 68 1 6 0 0 0 69 58 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 67 1 0 0 0 0 70 61 1 0 0 0 0 70 62 2 0 0 0 0 70 65 1 0 0 0 0 70 68 1 0 0 0 0 71 17 1 0 0 0 0 72 19 1 0 0 0 0 73 22 1 0 0 0 0 74 24 1 0 0 0 0 75 28 1 0 0 0 0 76 30 1 0 0 0 0 41 77 1 6 0 0 0 42 78 1 1 0 0 0 79 45 1 0 0 0 0 80 46 1 0 0 0 0 81 47 1 0 0 0 0 48 82 1 1 0 0 0 49 83 1 1 0 0 0 50 84 1 1 0 0 0 M END > BMDB0009954 > bmdb > [H]\C(CCCCCCCC)=C(/[H])C\C([H])=C(\[H])CC([H])=C([H])CCCC(=O)O[C@@]([H])(COC[C@@]([H])(O)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)COC(=O)CCCCCCCCCCCCCCCCC > InChI=1S/C50H92O18P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(53)66-42(40-64-43(52)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-63-37-41(51)38-65-70(61,62)68-50-47(56)45(54)46(55)49(48(50)57)67-69(58,59)60/h17,19,22,24,28,30,41-42,45-51,54-57H,3-16,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,61,62)(H2,58,59,60)/b19-17-,24-22-,30-28-/t41-,42+,45?,46?,47?,48-,49-,50+/m1/s1 > SXRFZGSZAMPCNU-PPTVDZOOSA-N > C50H92O18P2 > 1043.216 > 1042.575890118 > 13 > 162 > 115.89873173898275 > 0 > 8 > 0 > 0 > {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecanoyloxy)propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.70 > 9.774826428333334 > -5.38 > 0 > 1 > -3 > 1.916888817221567 > 1.075730397895427 > -3.393260489050557 > 285.5 > 269.4025000000001 > 47 > 0 > 4.36e-03 g/l > [(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-hydroxy-3-[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecanoyloxy)propoxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > BMDB0009954 > PIP(18:0/20:3(5Z,8Z,11Z)) $$$$