Mrv1652310031619532D 80 80 0 0 1 0 999 V2000 -0.6462 6.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8618 8.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 5.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0396 8.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 4.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5698 8.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 4.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7476 8.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 4.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2778 7.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 3.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4555 7.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 3.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9857 6.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 4.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1635 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 4.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6937 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 5.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8715 6.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 5.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5191 7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 6.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6969 7.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 7.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3445 7.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 7.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 6.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 8.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 8.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9953 9.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 7.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1731 9.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 8.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 10.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 10.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 11.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 11.2005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7633 9.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 10.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 10.4111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9064 10.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 11.2333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8386 11.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 11.5856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5855 9.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 9.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 9.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 10.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 9.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 11.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 11.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 13.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 13.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2935 9.7764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 12.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 11.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 12.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 12.7602 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 4.6225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 3.2662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 2.6558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 2.7915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 3.6053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0460 5.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4045 5.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4016 5.6397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 6.5213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3474 7.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 11.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 9.5888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 10.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 10.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 10.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 11.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 12.0555 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 18 2 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 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 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 5 1 0 0 0 0 65 7 1 0 0 0 0 66 11 1 0 0 0 0 67 13 1 0 0 0 0 68 17 1 0 0 0 0 69 18 1 0 0 0 0 70 19 1 0 0 0 0 71 20 1 0 0 0 0 72 23 1 0 0 0 0 73 25 1 0 0 0 0 41 74 1 6 0 0 0 75 44 1 0 0 0 0 45 76 1 1 0 0 0 77 46 1 0 0 0 0 47 78 1 1 0 0 0 79 48 1 0 0 0 0 49 80 1 1 0 0 0 M END > BMDB0009904 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=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)CCCCCCCCC\C([H])=C(\[H])CCCCCCCC > InChI=1S/C49H85O13P/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/h5,7,11,13,17-20,23,25,41,44-49,52-56H,3-4,6,8-10,12,14-16,21-22,24,26-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,20-18-,25-23-/t41-,44?,45-,46?,47-,48?,49-/m1/s1 > DFVYHWRJXSIHDY-XMQUOJTRSA-N > C49H85O13P > 913.18 > 912.572779795 > 9 > 148 > 104.7067466306705 > 0 > 6 > 0 > 0 > [(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.52 > 10.740996926666668 > -6.45 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 252.95880000000008 > 41 > 0 > 3.25e-04 g/l > (2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009904 > PI(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)) $$$$