Mrv1652310031619562D 84 84 0 0 1 0 999 V2000 28.3116 7.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 9.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3687 8.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 9.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6844 9.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7414 9.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 9.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0572 10.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6130 8.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1142 11.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3543 9.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 11.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0385 8.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6887 11.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7798 9.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0044 11.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 8.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2632 11.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2061 10.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2053 8.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4649 10.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4078 9.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8896 8.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0921 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6309 8.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0351 8.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3151 8.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2938 7.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0564 8.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6095 8.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7406 8.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8683 7.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4819 8.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1840 8.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1662 8.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7628 10.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3372 10.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3900 9.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0172 8.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0785 11.0451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3330 8.4773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4427 7.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9074 8.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2944 12.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9323 13.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8335 12.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6483 12.9485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1092 13.6328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0105 12.2073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1355 11.8681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3857 7.0946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9645 9.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1174 12.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3932 14.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1956 11.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8253 13.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8923 14.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5237 15.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6689 15.7426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1704 10.4196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2738 10.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7057 9.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7585 8.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6530 11.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5917 8.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7471 14.3741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5496 11.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2080 15.0583 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.9117 10.7817 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.8555 11.5389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4870 12.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0614 12.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5789 11.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7806 10.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6666 9.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0215 10.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0742 8.8394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7553 13.5187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5701 14.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3726 11.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2862 13.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4714 12.8915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1874 12.2643 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 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 1 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 6 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 11 1 0 0 0 0 72 13 1 0 0 0 0 73 17 1 0 0 0 0 74 19 1 0 0 0 0 75 22 1 0 0 0 0 76 23 1 0 0 0 0 41 77 1 1 0 0 0 42 78 1 6 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 > BMDB0010011 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)OC[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)OC(=O)CCCCCCCCCCCCCCCCC > InChI=1S/C50H92O18P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(52)64-40-42(66-44(53)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)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/h11,13,17,19,22-23,41-42,45-51,54-57H,3-10,12,14-16,18,20-21,24-40H2,1-2H3,(H,61,62)(H2,58,59,60)/b13-11-,19-17-,23-22-/t41-,42+,45?,46?,47?,48-,49-,50+/m1/s1 > UCSYXFZNQZOBNC-JLHUKVOLSA-N > C50H92O18P2 > 1043.216 > 1042.575890118 > 13 > 162 > 114.8265093447343 > 0 > 8 > 0 > 0 > {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.65 > 9.774826428333334 > -5.35 > 0 > 1 > -3 > 1.916888817221567 > 1.075730397895427 > -3.393260489050557 > 285.5 > 269.4025000000001 > 47 > 0 > 4.61e-03 g/l > [(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-hydroxy-3-[(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propoxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > BMDB0010011 > PIP(20:3(8Z,11Z,14Z)/18:0) $$$$