Mrv0541 02251202352D 72 72 0 0 1 0 999 V2000 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -6.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.2552 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6052 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3862 -6.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -5.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 4 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 20 1 6 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 4 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 32 31 1 4 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 35 34 1 4 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 21 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 47 50 1 0 0 0 0 51 50 1 1 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 2 0 0 0 0 56 62 1 0 0 0 0 62 63 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 64 67 2 0 0 0 0 62 68 1 0 0 0 0 51 68 1 0 0 0 0 68 69 1 0 0 0 0 21 70 1 1 0 0 0 51 71 1 6 0 0 0 62 72 1 6 0 0 0 M END > FDB027308 > foodb > [H][C@@](COC(=O)CCCC=CCC=CCC=CCCCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC > InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)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/h17-19,21-23,27,29,39,42-47,50-52H,3-16,20,24-26,28,30-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/t39-,42?,43?,44?,45+,46?,47+/m1/s1 > ZUTBRVYNMSEYOI-WPFJDRAISA-N > C47H85O19P3 > 1047.0877 > 1046.489790074 > 13 > 111.63845906720913 > 0 > 8 > 0 > 0 > {[(4S,6S)-2,3,5-trihydroxy-4-({hydroxy[(2R)-3-(icosa-5,8,11-trienoyloxy)-2-(octadec-9-enoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.98 > 9.966649190666669 > -4.63 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.56999999999994 > 264.386 > 44 > 0 > 2.46e-02 g/l > [(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-3-(icosa-5,8,11-trienoyloxy)-2-(octadec-9-enoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > FDB027308 > PIP2(20:3(5Z,8Z,11Z)/18:1(9Z)) $$$$