Mrv0541 02251204202D 72 72 0 0 1 0 999 V2000 8.5810 -3.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -2.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6716 -2.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4242 -3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0932 -2.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8458 -3.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5147 -2.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2673 -2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9363 -2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6889 -2.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3579 -2.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1105 -2.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7795 -2.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5321 -2.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2011 -1.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1174 -1.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9537 -2.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6227 -1.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3753 -2.1413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.4589 -2.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7899 -3.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8735 -4.2656 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.6943 -4.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0528 -4.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9571 -5.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2882 -5.5691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3718 -6.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1244 -6.7278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7028 -6.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7864 -7.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9502 -6.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2812 -7.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5286 -6.6796 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.8666 -5.9270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1907 -7.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7760 -6.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8666 -5.7140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1140 -5.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0304 -4.5553 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.8511 -4.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2096 -4.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9467 -3.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5356 -5.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4519 -4.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0442 -1.6585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7968 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4658 -1.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8805 -2.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2115 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2951 -4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6261 -4.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7097 -5.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4623 -5.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5460 -6.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2986 -6.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9676 -6.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7202 -6.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3891 -6.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1417 -6.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2254 -7.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9780 -7.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6469 -7.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3995 -7.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0685 -7.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8211 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4901 -7.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2427 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9117 -6.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1279 -2.4792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1935 -5.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5073 -4.9713 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 8 9 1 0 0 0 0 9 10 1 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 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 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 23 25 2 0 0 0 0 23 26 1 0 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 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 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 32 38 1 0 0 0 0 38 39 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 2 0 0 0 0 38 44 1 0 0 0 0 27 44 1 0 0 0 0 44 45 1 0 0 0 0 20 46 1 1 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 51 50 1 4 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 54 53 1 4 0 0 0 54 55 2 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 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 20 70 1 6 0 0 0 27 71 1 6 0 0 0 38 72 1 6 0 0 0 M END > FDB027232 > foodb > [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(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)CCC=CCC=CCC=CCC=CCC=CCCCCC > InChI=1S/C47H83O19P3/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/h11,13,17-18,20-21,24,26,30,32,39,42-47,50-52H,3-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/t39-,42?,43?,44?,45+,46?,47+/m1/s1 > UHSRYHPDMMNWNN-WPFJDRAISA-N > C47H83O19P3 > 1045.0718 > 1044.47414001 > 13 > 110.87100860337071 > 0 > 8 > 0 > 0 > {[(4S,6S)-4-({[(2R)-2-(docosa-4,7,10,13,16-pentaenoyloxy)-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.99 > 9.604727533999998 > -4.61 > 0 > 1 > -5 > 1.2072584645923485 > 0.6267671624716424 > -3.6679537745918793 > 302.57 > 265.5026000000001 > 43 > 0 > 2.54e-02 g/l > [(4S,6S)-4-{[(2R)-2-(docosa-4,7,10,13,16-pentaenoyloxy)-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > FDB027232 > PIP2(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) $$$$