Mrv1652310031619512D 80 80 0 0 1 0 999 V2000 33.4832 5.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9303 8.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2132 6.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4704 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7532 6.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2805 8.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4832 7.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8206 9.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6731 7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6307 8.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 8.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1708 9.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5929 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9810 9.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0528 8.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5211 10.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2427 8.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3312 9.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7026 7.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9726 6.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4325 6.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6224 6.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8713 10.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3523 7.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6814 10.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5422 7.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2215 11.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2722 8.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0316 10.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8123 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5717 11.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6224 8.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3819 11.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1625 9.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9219 11.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8924 9.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7321 11.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4325 10.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6224 12.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9726 13.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4325 12.7378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.2722 12.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1625 11.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2851 14.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6615 14.6394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.1292 13.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8819 14.3693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.3497 13.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7260 13.5592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.0021 13.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3523 11.4906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0647 14.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8174 15.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7529 12.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2583 14.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1938 12.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6992 14.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8629 14.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0823 12.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7827 13.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7026 11.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9465 13.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3228 13.8292 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.5634 6.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.0233 8.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.9431 9.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.3228 9.4637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.9726 8.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8924 7.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.7026 5.4101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.0823 5.7219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.0021 6.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4620 8.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.1625 13.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.4410 14.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.0379 15.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.9733 12.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.5056 13.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.5701 12.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.1024 14.0993 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 20 1 0 0 0 0 22 21 2 0 0 0 0 23 18 1 0 0 0 0 24 22 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 2 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 19 1 0 0 0 0 70 21 1 0 0 0 0 71 22 1 0 0 0 0 72 26 1 0 0 0 0 73 28 1 0 0 0 0 41 74 1 1 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 > BMDB0009820 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC(=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])(O)[C@@]1([H])O > InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-/t41-,44?,45-,46?,47-,48?,49-/m1/s1 > QLABQLNIHHHJCI-MCNNWXLESA-N > C49H85O13P > 913.18 > 912.572779795 > 9 > 148 > 105.23666594553187 > 0 > 6 > 0 > 0 > [(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(octadecanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.56 > 10.740996926666668 > -6.46 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 252.95880000000008 > 41 > 0 > 3.14e-04 g/l > (2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(octadecanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009820 > PI(18:0/22:5(7Z,10Z,13Z,16Z,19Z)) $$$$