Mrv1652310031619502D 72 72 0 0 1 0 999 V2000 22.6924 4.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8688 8.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4779 4.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6525 5.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8290 9.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4381 5.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0036 10.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6127 6.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7891 10.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3983 6.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9637 11.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5728 7.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7493 11.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9618 8.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9239 12.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1364 8.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5254 9.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7398 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1288 9.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3034 10.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6924 11.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7094 12.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8669 11.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8840 13.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2559 12.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6696 13.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4305 13.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8442 14.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8195 13.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6298 14.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9941 14.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8043 15.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3831 15.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5899 15.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5576 16.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7246 17.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6848 18.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5102 17.9255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7645 16.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9466 16.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6993 21.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8929 21.8274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.9512 20.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3386 21.2164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3969 20.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5906 20.4308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1535 17.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1611 16.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2536 22.2638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6410 22.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7575 20.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5323 21.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6489 19.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5026 18.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5402 18.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5501 16.8672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0738 19.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1212 17.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0362 19.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2882 19.0342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.0093 6.1835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3584 7.7962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9220 9.1568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7000 10.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8992 18.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4473 22.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0866 22.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2032 20.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1449 21.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8425 19.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7842 20.6054 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 1 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 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 39 66 1 1 0 0 0 67 42 1 0 0 0 0 43 68 1 1 0 0 0 69 44 1 0 0 0 0 45 70 1 1 0 0 0 71 46 1 0 0 0 0 47 72 1 1 0 0 0 M END > BMDB0009791 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCCCC(=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/C47H87O13P/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/h11,13,17-18,39,42-47,50-54H,3-10,12,14-16,19-38H2,1-2H3,(H,55,56)/b13-11-,18-17-/t39-,42?,43-,44?,45-,46?,47-/m1/s1 > LVTHUJDMZSSKKX-XMSPCANMSA-N > C47H87O13P > 891.174 > 890.588429859 > 9 > 148 > 104.5195601213997 > 0 > 6 > 0 > 0 > [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(hexadecanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.95 > 10.937624566666667 > -6.42 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 240.4070000000001 > 42 > 0 > 3.36e-04 g/l > (2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(hexadecanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009791 > PI(16:0/22:2(13Z,16Z)) $$$$