Mrv0541 02251204552D 72 72 0 0 1 0 999 V2000 0.8894 1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 1.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 1.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 -0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -1.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 -2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9587 -2.9722 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 6.3782 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 -3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7977 -2.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5548 -2.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2172 -2.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9743 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6367 -2.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5421 -1.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3938 -2.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0562 -2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8133 -2.4804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9080 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2455 -3.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3401 -4.6113 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.1597 -4.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5206 -4.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4348 -5.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 -5.9226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8670 -6.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6240 -7.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2045 -7.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2992 -8.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4475 -6.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7850 -7.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0280 -7.0700 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.3558 -6.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7001 -7.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -6.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3528 -6.0865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5958 -5.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5011 -4.9391 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.3207 -4.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6816 -5.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4065 -4.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0153 -5.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9206 -4.7752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4758 -1.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2328 -2.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3275 -3.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8953 -1.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6523 -2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3148 -1.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0718 -1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1665 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5040 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5987 -4.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9362 -4.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0309 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7879 -5.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8826 -6.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6397 -6.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3021 -6.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0592 -6.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7216 -6.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6270 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2894 -4.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1948 -4.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8572 -3.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5704 -2.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5958 -5.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9836 -5.3487 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 20 21 1 0 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 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 34 40 1 0 0 0 0 40 41 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 2 0 0 0 0 40 46 1 0 0 0 0 29 46 1 0 0 0 0 46 47 1 0 0 0 0 22 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 57 56 1 4 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 60 59 1 4 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 63 62 1 4 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 66 65 1 4 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 22 70 1 6 0 0 0 29 71 1 6 0 0 0 40 72 1 6 0 0 0 M END > FDB027280 > foodb > [H][C@@](COC(=O)CCCCCCCC=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)CCCCCCC=CCC=CCC=CCC=CCC > 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/h5,7,11,13,17-19,21-22,24,39,42-47,50-52H,3-4,6,8-10,12,14-16,20,23,25-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/t39-,42?,43?,44?,45+,46?,47+/m1/s1 > LZQDOYDUCQRIAT-WPFJDRAISA-N > C47H83O19P3 > 1045.0718 > 1044.47414001 > 13 > 111.69268207089874 > 0 > 8 > 0 > 0 > {[(4S,6S)-2,3,5-trihydroxy-4-({hydroxy[(2R)-2-(icosa-8,11,14,17-tetraenoyloxy)-3-(octadec-9-enoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.91 > 9.604727533999998 > -4.52 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57 > 265.5026000000001 > 43 > 0 > 3.12e-02 g/l > [(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-2-(icosa-8,11,14,17-tetraenoyloxy)-3-(octadec-9-enoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > FDB027280 > PIP2(18:1(9Z)/20:4(8Z,11Z,14Z,17Z)) $$$$