Mrv1652310031619522D 78 78 0 0 1 0 999 V2000 -13.2869 -4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 -4.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7066 -5.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 -4.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9086 -4.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -5.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3283 -5.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 -5.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5303 -5.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 -5.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9499 -5.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 -5.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1520 -5.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -4.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5716 -6.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5588 -4.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7736 -6.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7764 -3.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1933 -6.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1961 -2.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3953 -6.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3981 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8150 -6.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 -2.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 -6.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 -2.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4366 -7.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -3.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6386 -7.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0041 -3.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 -4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 -7.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 -5.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -8.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 -5.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 -7.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 -6.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 -8.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -9.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8747 -8.6423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3016 -8.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 -7.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 -10.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -11.3362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4304 -9.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 -11.5538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2262 -10.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 -10.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5193 -9.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -7.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 -10.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 -11.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -9.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 -12.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -9.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3981 -11.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -10.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 -8.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 -10.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0923 -7.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -11.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 -10.6108 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 -6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 -4.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5744 -3.2394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 -2.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 -1.6897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 -2.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -3.1137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -4.7053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -8.4329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 -11.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2629 -12.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -9.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 -10.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 -10.3931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -11.7715 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 1 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 1 0 0 0 0 20 18 2 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 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 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 12 1 0 0 0 0 65 14 1 0 0 0 0 66 18 1 0 0 0 0 67 20 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 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 > BMDB0009869 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)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/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(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)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,41,44-49,52-56H,3-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3,(H,57,58)/b14-12-,20-18-,26-24-,32-30-/t41-,44?,45-,46?,47-,48?,49-/m1/s1 > FPYBELXGPLJKPW-ZRKNTVFCSA-N > C49H87O13P > 915.196 > 914.588429859 > 9 > 150 > 106.98250044697535 > 0 > 6 > 0 > 0 > [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(icosanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 8.00 > 11.102918583333338 > -6.57 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462030662 > -3.6458130204247565 > 209.50999999999996 > 251.84220000000008 > 42 > 0 > 2.47e-04 g/l > (2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(icosanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009869 > PI(20:0/20:4(5Z,8Z,11Z,14Z)) $$$$