Mrv1652310031619502D 78 78 0 0 1 0 999 V2000 22.0891 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0113 7.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8747 6.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6223 8.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4857 6.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4079 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2713 6.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0189 8.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8823 6.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8045 8.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6678 6.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4155 8.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8424 5.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2011 8.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2314 5.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8121 9.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4060 4.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1916 4.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8026 4.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5881 4.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1992 5.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0246 5.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5976 8.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6356 6.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2086 9.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4610 7.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9942 9.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6754 7.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6052 9.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0644 6.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3908 9.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2789 7.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0018 10.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1043 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7874 9.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3187 8.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 10.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1916 10.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5806 10.3887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.3984 10.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1441 9.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5614 11.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0071 11.7691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3095 10.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2008 11.5945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.5032 10.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9488 10.8089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2238 11.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3585 9.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3678 11.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2591 12.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8638 9.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6464 12.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2512 9.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0338 11.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1992 11.7997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1840 10.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9771 10.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7551 9.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1425 10.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5881 11.2454 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.4933 7.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6280 5.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 3.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3661 3.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.7627 3.6861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.9847 4.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4212 6.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.0720 7.7681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2390 6.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4534 6.3571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4060 11.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.8134 11.9437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4528 12.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0575 9.5869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.7551 10.9835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6968 10.0234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.3945 11.4200 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 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 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 22 21 1 0 0 0 0 23 16 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 2 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 2 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 39 37 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 47 46 1 0 0 0 0 48 40 2 0 0 0 0 49 41 2 0 0 0 0 50 42 1 0 0 0 0 43 51 1 6 0 0 0 52 44 1 0 0 0 0 45 53 1 1 0 0 0 54 46 1 0 0 0 0 57 37 1 0 0 0 0 57 40 1 0 0 0 0 58 38 1 0 0 0 0 39 59 1 1 0 0 0 59 41 1 0 0 0 0 47 60 1 6 0 0 0 61 55 1 0 0 0 0 61 56 2 0 0 0 0 61 58 1 0 0 0 0 61 60 1 0 0 0 0 62 11 1 0 0 0 0 63 13 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 66 20 1 0 0 0 0 67 21 1 0 0 0 0 68 24 1 0 0 0 0 69 26 1 0 0 0 0 70 30 1 0 0 0 0 71 32 1 0 0 0 0 39 72 1 1 0 0 0 73 42 1 0 0 0 0 43 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 M END > BMDB0009795 > bmdb > [H]C(CCCCC)=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)CCCCCCCCCCCCCCC)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/C47H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,30,32,39,42-47,50-54H,3-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b13-11-,18-17-,21-20-,26-24-,32-30-/t39-,42?,43-,44?,45-,46?,47-/m1/s1 > HNDKJAKTGIPBNM-RJXLFZEVSA-N > C47H81O13P > 885.126 > 884.541479666 > 9 > 142 > 100.98854074489783 > 0 > 6 > 0 > 0 > [(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(hexadecanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.24 > 9.851859596666667 > -6.31 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552461531209 > -3.6458130204247565 > 209.50999999999996 > 243.7568000000001 > 39 > 0 > 4.31e-04 g/l > (2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(hexadecanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009795 > PI(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) $$$$