Mrv1652310031619552D 80 80 0 0 1 0 999 V2000 9.6599 12.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 14.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4794 12.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 15.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8072 11.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6268 11.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 15.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1185 12.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 15.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9381 12.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 16.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4298 12.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 16.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1020 13.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 17.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5937 14.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 17.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2659 15.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4463 15.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 17.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1185 15.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5951 17.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2990 15.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 18.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8072 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 18.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9877 15.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3982 18.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6599 16.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 18.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1516 16.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7095 19.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8238 17.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5290 19.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3155 18.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3320 20.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6433 21.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1516 20.4457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0207 19.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9877 19.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7672 22.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8618 23.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0101 22.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4423 23.9268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1994 24.2546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3476 23.1072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6929 20.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1681 19.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4296 22.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6189 24.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9154 21.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7798 24.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3789 24.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7232 26.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8081 25.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6764 22.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4013 21.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8403 19.8779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3155 21.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4794 19.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2940 25.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5906 22.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0511 25.4020 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.4959 21.9599 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.3155 11.0769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9546 10.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2659 11.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2494 12.7804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4133 14.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7576 15.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6102 16.5657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9711 16.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8238 21.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5242 23.2711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9564 24.5824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2530 22.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 24.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1047 23.4351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6852 23.5990 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 2 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 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 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 44 42 1 0 0 0 0 46 43 1 0 0 0 0 46 45 1 0 0 0 0 47 44 1 0 0 0 0 47 45 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 52 44 1 0 0 0 0 45 53 1 6 0 0 0 59 37 1 0 0 0 0 59 40 1 0 0 0 0 60 38 1 0 0 0 0 39 61 1 1 0 0 0 61 41 1 0 0 0 0 46 62 1 1 0 0 0 47 63 1 6 0 0 0 64 54 1 0 0 0 0 64 55 1 0 0 0 0 64 56 2 0 0 0 0 64 62 1 0 0 0 0 65 57 1 0 0 0 0 65 58 2 0 0 0 0 65 60 1 0 0 0 0 65 63 1 0 0 0 0 66 5 1 0 0 0 0 67 7 1 0 0 0 0 68 11 1 0 0 0 0 69 13 1 0 0 0 0 70 17 1 0 0 0 0 71 19 1 0 0 0 0 72 22 1 0 0 0 0 73 24 1 0 0 0 0 39 74 1 1 0 0 0 75 42 1 0 0 0 0 76 43 1 0 0 0 0 77 44 1 0 0 0 0 45 78 1 1 0 0 0 46 79 1 1 0 0 0 47 80 1 1 0 0 0 M END > BMDB0009957 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)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 > InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h5,7,11,13,17,19,22,24,39,42-47,50-53H,3-4,6,8-10,12,14-16,18,20-21,23,25-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b7-5-,13-11-,19-17-,24-22-/t39-,42?,43?,44?,45-,46-,47+/m1/s1 > ZYQGGPOZVJMKGZ-QWZNKWAFSA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 106.80024161053271 > 0 > 7 > 0 > 0 > {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.78 > 10.090215222000001 > -5.32 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 253.5131000000001 > 42 > 0 > 4.62e-03 g/l > [(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > BMDB0009957 > PIP(18:0/20:4(8Z,11Z,14Z,17Z)) $$$$