Mrv1652310031619592D 84 84 0 0 1 0 999 V2000 2.4723 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5060 2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3501 1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 -3.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9737 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 -2.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8178 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 -2.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 -1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2855 -1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3341 -0.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9092 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 -1.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7533 -2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 -1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 -3.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 -2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2210 -3.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 -3.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 -3.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2855 -4.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5060 -5.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 -4.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3501 -6.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -5.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5705 -6.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 -6.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4146 -7.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 -6.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 -7.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 -7.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 -9.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6082 -10.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 -9.5772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4791 -8.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 -8.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 -11.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0152 -12.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -12.1441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9350 -11.5205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4751 -13.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 -12.9237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1028 -8.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -7.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 -11.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8253 -12.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 -11.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 -13.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 -14.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3654 -14.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 -14.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 -14.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 -15.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 -9.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 -9.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6996 -8.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 -10.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 -9.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 -13.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 -13.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 -10.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 -14.0150 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -14.3269 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 -10.1173 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 -0.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -0.1256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 -0.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1565 -2.8261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 -1.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8446 -4.4463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6082 -2.8261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 -4.4463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 -10.1173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 -11.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 -13.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 -12.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 -11.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 -12.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -13.7032 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 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 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 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 17 1 0 0 0 0 73 18 1 0 0 0 0 74 19 1 0 0 0 0 75 21 1 0 0 0 0 76 22 1 0 0 0 0 77 24 1 0 0 0 0 39 78 1 6 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 > BMDB0010095 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=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)CCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C47H85O19P3/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/h11,13,17-19,21-22,24,39,42-47,50-52H,3-10,12,14-16,20,23,25-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,19-17-,21-18-,24-22-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > FAOGFDQDHJJZBZ-WFDAMFEJSA-N > C47H85O19P3 > 1047.099 > 1046.489791511 > 13 > 154 > 111.3310502911922 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.96 > 9.966649190666669 > -4.60 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 264.38600000000014 > 44 > 0 > 2.60e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010095 > PIP2(18:1(9Z)/20:3(8Z,11Z,14Z)) $$$$