Mrv1652310031619582D 86 86 0 0 1 0 999 V2000 2.9980 -4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0270 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6145 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0270 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0270 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6145 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0270 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6145 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7895 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3770 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3145 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0770 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6645 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 -5.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -5.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -5.0822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4270 -4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 -9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -8.8756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6664 -8.4631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6664 -10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -9.7006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8395 -5.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 -3.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 -8.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 -10.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -8.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 -10.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 -12.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 -11.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -9.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -7.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -6.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -4.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -6.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -4.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -10.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -10.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -7.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 -11.3506 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -9.7006 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -7.2256 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -0.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8520 -0.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0270 -1.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -0.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 0.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 0.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 -0.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 -5.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 -9.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 -10.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -9.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -8.0506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -9.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -10.5256 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 2 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 1 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 45 42 1 0 0 0 0 45 44 1 0 0 0 0 46 43 1 0 0 0 0 47 44 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 51 43 1 0 0 0 0 44 52 1 6 0 0 0 61 37 1 0 0 0 0 61 40 1 0 0 0 0 62 38 1 0 0 0 0 39 63 1 6 0 0 0 63 41 1 0 0 0 0 64 46 1 0 0 0 0 47 65 1 6 0 0 0 45 66 1 6 0 0 0 67 53 1 0 0 0 0 67 54 1 0 0 0 0 67 55 2 0 0 0 0 67 64 1 0 0 0 0 68 56 1 0 0 0 0 68 57 1 0 0 0 0 68 58 2 0 0 0 0 68 65 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 62 1 0 0 0 0 69 66 1 0 0 0 0 70 11 1 0 0 0 0 71 13 1 0 0 0 0 72 14 1 0 0 0 0 73 16 1 0 0 0 0 74 17 1 0 0 0 0 75 19 1 0 0 0 0 76 22 1 0 0 0 0 77 24 1 0 0 0 0 78 28 1 0 0 0 0 79 30 1 0 0 0 0 39 80 1 6 0 0 0 81 42 1 0 0 0 0 82 43 1 0 0 0 0 44 83 1 1 0 0 0 45 84 1 1 0 0 0 85 46 1 0 0 0 0 47 86 1 1 0 0 0 M END > BMDB0010083 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13-14,16-17,19,22,24,28,30,39,42-47,50-52H,3-10,12,15,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,16-14-,19-17-,24-22-,30-28-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > DWLDRCADKHQACU-YHVWNJAZSA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 109.7107058757928 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.95 > 9.604727533999998 > -4.59 > 0 > 1 > -5 > 1.2072584645996232 > 0.626767162474474 > -3.6679537745918793 > 302.57000000000005 > 265.50260000000014 > 43 > 0 > 2.70e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010083 > PIP2(18:1(11Z)/20:4(5Z,8Z,11Z,14Z)) $$$$