Mrv1572004261615152D 82 82 0 0 1 0 999 V2000 19.7007 6.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0593 9.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0897 6.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6703 10.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3041 6.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6931 5.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0669 10.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8677 5.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8525 10.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6533 4.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4635 10.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8278 4.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2491 10.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6134 3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8601 11.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2244 4.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6457 10.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0100 4.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6210 4.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4464 5.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0574 6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2567 11.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8829 6.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0423 11.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4939 7.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6533 11.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2794 7.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4388 11.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8904 7.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0498 11.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7159 8.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8354 11.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3269 9.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4464 12.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1523 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2320 12.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7633 10.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2396 12.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6362 13.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0252 12.6430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8430 12.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5887 11.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3470 15.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7926 16.1759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.0950 14.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9863 16.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2887 14.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7343 15.2158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.6684 13.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8032 11.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1533 15.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0446 16.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6493 14.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4319 16.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0367 13.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8904 14.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4241 13.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6286 12.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4616 14.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1997 11.8367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9280 15.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6760 14.2556 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.1295 7.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9075 6.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2643 5.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2168 3.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0498 5.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1846 3.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6608 5.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8430 5.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3193 8.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4540 6.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9303 8.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1125 8.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8506 13.4493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5989 16.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2383 16.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8430 13.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5406 15.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4823 14.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1800 15.8268 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 2 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 74 32 1 0 0 0 0 75 34 1 0 0 0 0 41 76 1 1 0 0 0 77 44 1 0 0 0 0 45 78 1 1 0 0 0 79 46 1 0 0 0 0 80 47 1 0 0 0 0 81 48 1 0 0 0 0 49 82 1 1 0 0 0 M END > CHEM039139 > 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])C\C([H])=C(/[H])CCC(=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/C49H83O13P/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/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11+,19-17+,22-21+,28-26+,34-32+/t41-,44?,45-,46?,47?,48?,49-/m1/s1 > DJVOKHFQPGWUPK-JTVDWFNUSA-N > C49H83O13P > 911.164 > 910.557129731 > 9 > 146 > 105.44063081778154 > 0 > 6 > 0 > 0 > [(2R)-2-[(4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.43 > 10.379075270000001 > -6.43 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552461531209 > -3.6458130204247565 > 209.50999999999996 > 254.0754000000001 > 40 > 0 > 3.42e-04 g/l > (2R)-2-[(4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) $$$$