Mrv1572004261615152D 80 80 0 0 1 0 999 V2000 24.4269 9.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7892 9.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9351 8.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2809 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2629 7.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1005 9.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7712 7.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5922 10.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0990 6.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4118 10.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9186 6.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9035 11.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2464 5.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7230 10.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 5.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2148 11.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5577 6.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0343 11.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3772 6.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8690 6.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5412 7.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0329 8.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5261 12.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7051 8.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3456 12.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8855 9.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8373 12.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5577 9.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6569 12.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7381 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1486 13.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4103 10.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9682 13.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9021 11.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4599 13.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5742 12.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2795 13.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 12.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0825 15.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3938 15.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9021 14.9373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.7712 14.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7381 13.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6123 18.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9498 18.7462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.5176 17.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1927 18.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7606 17.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0981 17.5988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.4434 15.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9186 13.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3693 18.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0445 19.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1801 16.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5303 18.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6659 16.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4269 16.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1518 15.6319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5908 14.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 16.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2299 14.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3410 17.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2464 16.4514 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.0825 7.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9517 7.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4103 7.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7547 5.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2299 6.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.7051 5.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7216 7.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8524 8.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3938 8.4075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.0494 10.4895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5742 15.6944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.7069 19.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2874 19.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.4230 16.6153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8552 17.9266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0035 16.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4357 18.0905 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 55 47 1 0 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 78 47 1 0 0 0 0 79 48 1 0 0 0 0 49 80 1 1 0 0 0 M END > CHEM039138 > chemdb > [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)C1([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-SYKYGEOASA-N > C49H85O13P > 913.18 > 912.572779795 > 9 > 148 > 105.22071132790123 > 0 > 6 > 0 > 0 > [(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,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-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(octadecanoyloxy)propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(18:0/22:5(7Z,10Z,13Z,16Z,19Z)) $$$$