Mrv1652310031619522D 78 78 0 0 1 0 999 V2000 14.9135 5.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 10.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5857 6.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 10.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0774 6.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 11.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7496 7.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4232 11.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2413 8.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 12.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9135 8.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 12.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0939 8.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 11.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6022 8.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 10.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7827 8.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6202 10.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4548 9.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9466 9.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 9.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6187 10.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7676 9.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7992 10.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3075 10.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9149 8.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4879 10.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 7.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9962 9.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 7.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3240 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 6.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8323 8.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2097 6.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1601 7.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6849 5.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8323 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5044 5.1827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5375 6.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6684 6.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6274 0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3845 0.5475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9649 0.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4791 1.3670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0596 1.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8166 1.8588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0458 5.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8488 6.6969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5327 -0.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0469 0.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 0.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2362 1.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3971 2.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4254 3.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9962 2.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3571 6.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3405 3.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9962 5.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9113 2.6783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6684 3.0061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 13.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 11.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2909 7.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 10.3876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6353 9.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 8.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1105 11.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4714 11.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1601 10.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1766 9.5359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0127 4.5203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2898 -0.2721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1415 0.8753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3025 1.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7220 1.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 2.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5737 2.1866 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 2 0 0 0 0 20 19 1 0 0 0 0 21 18 2 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 2 0 0 0 0 25 23 1 0 0 0 0 26 24 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 2 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 6 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 12 1 0 0 0 0 63 14 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 66 19 1 0 0 0 0 67 21 1 0 0 0 0 68 22 1 0 0 0 0 69 24 1 0 0 0 0 70 28 1 0 0 0 0 71 30 1 0 0 0 0 39 72 1 6 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 > BMDB0009854 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=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)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC > InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(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)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-22,24,28,30,39,42-47,50-54H,3-11,13,15-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b14-12-,19-17-,21-18-,24-22-,30-28-/t39-,42?,43-,44?,45-,46?,47-/m1/s1 > CQDXWSUINUWFQX-ILZMZNFPSA-N > C47H81O13P > 885.126 > 884.541479666 > 9 > 142 > 101.40146337494288 > 0 > 6 > 0 > 0 > [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.14 > 9.851859596666667 > -6.28 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462030662 > -3.6458130204247565 > 209.50999999999996 > 243.75680000000008 > 39 > 0 > 4.62e-04 g/l > (2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009854 > PI(18:2(9Z,12Z)/20:3(5Z,8Z,11Z)) $$$$