Mrv1652310031619592D 82 82 0 0 1 0 999 V2000 -2.1596 -2.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1647 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0037 -1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3851 3.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 -1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7615 2.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9819 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3583 2.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5787 2.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9551 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1755 2.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6468 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5519 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7724 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 2.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8369 3.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 3.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6810 4.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9014 4.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 3.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7455 5.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 4.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9660 5.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 4.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8101 6.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 7.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 8.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 7.5592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0037 5.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 6.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2621 9.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 10.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 10.8221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0723 10.0425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9921 11.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 11.4457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2241 5.9389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 5.9389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 9.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 10.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1525 10.9780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 10.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 12.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 11.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9085 12.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 13.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 13.4726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 8.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 7.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 6.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5628 8.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 7.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 11.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 12.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 9.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 11.7576 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 12.8489 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 8.6394 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 -1.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 -1.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 -0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 1.6182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1487 1.6182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 4.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 7.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 9.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 11.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 11.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 10.1985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 10.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2621 12.0694 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 18 2 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 2 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 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 43 40 1 0 0 0 0 43 42 1 0 0 0 0 44 41 1 0 0 0 0 45 42 1 0 0 0 0 45 44 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 42 50 1 6 0 0 0 59 35 1 0 0 0 0 59 38 1 0 0 0 0 60 36 1 0 0 0 0 37 61 1 6 0 0 0 61 39 1 0 0 0 0 62 44 1 0 0 0 0 45 63 1 6 0 0 0 43 64 1 6 0 0 0 65 51 1 0 0 0 0 65 52 1 0 0 0 0 65 53 2 0 0 0 0 65 62 1 0 0 0 0 66 54 1 0 0 0 0 66 55 1 0 0 0 0 66 56 2 0 0 0 0 66 63 1 0 0 0 0 67 57 1 0 0 0 0 67 58 2 0 0 0 0 67 60 1 0 0 0 0 67 64 1 0 0 0 0 68 11 1 0 0 0 0 69 13 1 0 0 0 0 70 17 1 0 0 0 0 71 18 1 0 0 0 0 72 19 1 0 0 0 0 73 20 1 0 0 0 0 74 23 1 0 0 0 0 75 25 1 0 0 0 0 37 76 1 6 0 0 0 77 40 1 0 0 0 0 78 41 1 0 0 0 0 42 79 1 1 0 0 0 43 80 1 1 0 0 0 81 44 1 0 0 0 0 45 82 1 1 0 0 0 M END > BMDB0010110 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)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/C45H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h11,13,17-20,23,25,37,40-45,48-50H,3-10,12,14-16,21-22,24,26-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b13-11-,19-17-,20-18-,25-23-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > KIYZWCMOZNYLBL-XGXCYYQXSA-N > C45H81O19P3 > 1019.045 > 1018.458491382 > 13 > 148 > 107.08010383171842 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.60 > 9.077511860666668 > -4.38 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 255.18400000000014 > 42 > 0 > 4.22e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010110 > PIP2(18:3(6Z,9Z,12Z)/18:1(9Z)) $$$$