Mrv1652310031619532D 74 74 0 0 1 0 999 V2000 11.6602 18.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1237 15.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8593 18.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6771 15.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2873 17.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 14.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4864 17.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 14.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9144 17.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 13.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 17.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 13.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5415 16.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 12.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7703 16.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 12.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1983 15.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4271 14.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2280 14.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4568 13.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2576 13.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8297 14.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 11.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6305 14.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8593 13.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 11.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2873 12.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0246 10.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5161 11.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8254 10.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9441 11.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 9.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1729 10.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8551 9.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6008 9.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 8.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4864 7.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1432 6.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9144 7.0748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8297 9.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8847 8.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5161 3.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3087 3.9327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9216 4.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5069 4.7336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1198 5.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9124 5.3056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6305 8.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4568 8.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 2.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9032 3.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1290 4.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2995 4.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5253 5.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0881 7.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9216 7.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2576 8.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9441 6.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 7.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1106 6.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5161 6.6785 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.8847 18.3698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7407 17.1809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3974 15.7938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8551 14.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8847 13.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4864 12.8214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7152 6.8766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1106 3.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1014 4.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3271 4.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7143 4.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 5.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7050 5.5344 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 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 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 39 68 1 1 0 0 0 69 42 1 0 0 0 0 43 70 1 1 0 0 0 71 44 1 0 0 0 0 45 72 1 1 0 0 0 73 46 1 0 0 0 0 47 74 1 1 0 0 0 M END > BMDB0009907 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCCC(=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)CCCCCCCCCCCCCCC > InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,39,42-47,50-54H,3-10,12,14-16,19,22-38H2,1-2H3,(H,55,56)/b13-11-,18-17-,21-20-/t39-,42?,43-,44?,45-,46?,47-/m1/s1 > MHKWHDPIKFAACP-DFYZREIASA-N > C47H85O13P > 889.158 > 888.572779795 > 9 > 146 > 103.33418311390187 > 0 > 6 > 0 > 0 > [(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-(hexadecanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.74 > 10.575702910000002 > -6.38 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 241.5236000000001 > 41 > 0 > 3.68e-04 g/l > (2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-(hexadecanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009907 > PI(22:3(10Z,13Z,16Z)/16:0) $$$$