Mrv1652310031619532D 78 78 0 0 1 0 999 V2000 -4.5532 2.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6587 -0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3540 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0866 -1.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9261 1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2858 -1.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7269 1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 -1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2990 1.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9129 -1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0998 1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6841 -0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6718 0.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4430 0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -1.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0151 -0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 -0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7862 -1.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9854 -1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7566 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9557 -2.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 -1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7269 -3.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9261 -3.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6973 -4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 -4.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 -3.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6676 -5.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 -4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8668 -5.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 -4.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 -5.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 -6.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -6.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 -8.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -9.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 -8.3672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6083 -7.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 -6.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 -9.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6664 -9.8605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6756 -8.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 -10.4326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0811 -9.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 -10.2038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1803 -7.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 -6.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0627 -8.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 -10.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 -8.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 -11.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 -9.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -11.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 -10.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 -7.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -9.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 -7.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 -10.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 -10.5470 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.3286 2.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -0.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4727 1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 0.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8159 -0.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 -0.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3583 -1.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -1.2335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -8.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2609 -9.2885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 -10.6614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -8.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8738 -9.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 -9.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 -11.0046 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 1 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 2 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 1 0 0 0 0 23 18 2 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 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 11 1 0 0 0 0 65 12 1 0 0 0 0 66 13 1 0 0 0 0 67 14 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 23 1 0 0 0 0 41 72 1 6 0 0 0 73 44 1 0 0 0 0 45 74 1 1 0 0 0 75 46 1 0 0 0 0 47 76 1 1 0 0 0 77 48 1 0 0 0 0 49 78 1 1 0 0 0 M END > BMDB0009906 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCCCC(=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)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C49H87O13P/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/h11-14,17-19,23,41,44-49,52-56H,3-10,15-16,20-22,24-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,23-18-/t41-,44?,45-,46?,47-,48?,49-/m1/s1 > YMVJQMHRDDWISR-DEKNEGPBSA-N > C49H87O13P > 915.196 > 914.588429859 > 9 > 150 > 106.14933658088898 > 0 > 6 > 0 > 0 > [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.81 > 11.102918583333338 > -6.51 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 251.84220000000008 > 42 > 0 > 2.80e-04 g/l > (2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009906 > PI(22:2(13Z,16Z)/18:2(9Z,12Z)) $$$$