Mrv1652310031619542D 80 80 0 0 1 0 999 V2000 17.7095 14.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 17.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0373 15.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 16.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8569 15.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 15.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1847 16.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 15.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6930 16.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1214 15.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0208 17.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 15.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5291 18.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 14.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7095 18.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 14.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2178 18.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 13.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3982 18.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0704 18.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2508 17.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9230 17.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5636 14.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4147 16.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0869 15.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 13.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2674 15.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8748 13.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7756 16.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3666 12.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9561 16.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1861 12.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6283 15.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6779 12.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1200 14.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4974 12.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7922 14.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9892 11.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4478 11.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6117 10.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1200 11.2417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2839 13.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8087 11.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8001 8.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4625 9.1362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0430 8.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3679 9.9558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9484 9.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6108 10.2836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1035 13.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1365 12.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8947 7.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2196 8.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3806 8.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0303 10.4475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1913 10.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0869 12.1880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0020 11.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9561 12.6612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4313 10.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3004 11.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5162 11.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7591 11.4310 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.3486 14.8378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0043 16.3519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8403 17.7714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8569 19.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5456 19.6641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9065 19.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7591 18.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1035 17.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5787 15.1217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9396 14.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9396 11.3363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5572 8.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1250 9.6279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2859 9.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7054 9.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8537 10.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2732 10.7753 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 24 1 0 0 0 0 26 23 1 0 0 0 0 27 25 2 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 19 1 0 0 0 0 70 21 1 0 0 0 0 71 22 1 0 0 0 0 72 25 1 0 0 0 0 73 27 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 > BMDB0009919 > 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)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)CCCCCCCCCCCCCCCCC > InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(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)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,27-25-/t41-,44?,45-,46?,47-,48?,49-/m1/s1 > JKBGMGRETGIHEV-FXFDEVRVSA-N > C49H85O13P > 913.18 > 912.572779795 > 9 > 148 > 105.22892878047794 > 0 > 6 > 0 > 0 > [(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(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 > 3.15e-04 g/l > (2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(octadecanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009919 > PI(22:5(7Z,10Z,13Z,16Z,19Z)/18:0) $$$$