Mrv1652310031619572D 84 84 0 0 1 0 999 V2000 -1.6339 2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3432 4.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 2.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9772 5.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1539 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 1.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7880 5.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 2.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9647 5.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 2.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5988 6.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 3.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7755 6.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 3.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4096 7.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 4.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6531 5.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 5.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 5.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5863 7.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 5.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2204 8.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2742 5.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3971 8.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 6.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 9.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 7.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2078 9.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 7.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8419 9.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 8.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0186 9.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 9.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 11.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2742 12.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 11.4497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6527 10.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 10.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1818 13.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 14.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 14.9269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9212 14.1035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5480 15.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 15.3842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1101 11.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 9.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1289 12.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 13.8291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7134 15.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 14.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 15.8492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 14.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 15.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 17.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 17.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3783 12.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5021 11.9995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 10.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7316 12.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1828 10.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 15.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 16.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 13.6462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 15.1098 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 16.6649 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 12.8228 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 0.8338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 0.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 1.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 3.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 4.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 6.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 6.6435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 6.5378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 12.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 13.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 14.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 15.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 14.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 14.5609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 15.8416 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 2 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 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 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 1 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 5 1 0 0 0 0 71 7 1 0 0 0 0 72 11 1 0 0 0 0 73 13 1 0 0 0 0 74 17 1 0 0 0 0 75 18 1 0 0 0 0 76 20 1 0 0 0 0 77 21 1 0 0 0 0 39 78 1 1 0 0 0 79 42 1 0 0 0 0 80 43 1 0 0 0 0 44 81 1 1 0 0 0 45 82 1 1 0 0 0 83 46 1 0 0 0 0 47 84 1 1 0 0 0 M END > BMDB0010047 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)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 > InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)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/h5,7,11,13,17-18,20-21,39,42-47,50-52H,3-4,6,8-10,12,14-16,19,22-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b7-5-,13-11-,18-17-,21-20-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > UMIWHGZMBAYHGH-LBQCYWQOSA-N > C47H85O19P3 > 1047.099 > 1046.489791511 > 13 > 154 > 111.13683493402553 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.96 > 9.966649190666669 > -4.61 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 264.38600000000014 > 44 > 0 > 2.60e-02 g/l > [(1S,2S,3S)-3-{[(2R)-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010047 > PIP2(16:0/22:4(10Z,13Z,16Z,19Z)) $$$$