Mrv0541 02241200222D 66 66 0 0 1 0 999 V2000 20.3148 -5.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9268 -4.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4486 -4.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3497 -4.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7102 -5.2459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1970 -4.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7771 -4.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3779 -4.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5177 -4.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0791 -4.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9635 -3.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2014 -3.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7349 -4.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1324 -4.9396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5299 -4.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3373 -4.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9275 -4.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9397 -4.5918 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.7926 -5.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9527 -3.7795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6242 -5.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6853 -5.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4742 -5.3124 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.4742 -6.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0784 -4.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1456 -5.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0197 -4.1294 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.9778 -3.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1776 -4.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7580 -4.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -4.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2103 -4.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6393 -4.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3538 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0683 -4.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7827 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4972 -4.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2117 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9261 -4.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6407 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3551 -4.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0696 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7841 -4.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4985 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2130 -4.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2130 -3.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6216 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3361 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0506 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7651 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4795 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1940 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9085 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6229 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3374 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0519 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7663 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4808 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1953 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9097 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9097 -6.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 1 0 0 0 1 6 1 1 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 7 1 0 0 0 0 14 21 1 6 0 0 0 14 22 1 1 0 0 0 23 9 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 10 27 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 2 0 0 0 0 17 48 1 0 0 0 0 50 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 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 21 1 0 0 0 0 65 66 2 0 0 0 0 M END > CHEM039370 > chemdb > [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(OP(O)(O)=O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C43H85O19P3/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)57-33-35(59-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-58-65(55,56)62-41-38(46)39(47)42(60-63(49,50)51)43(40(41)48)61-64(52,53)54/h35,38-43,46-48H,3-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/t35-,38?,39?,40?,41+,42?,43+/m1/s1 > CIKAEWLGOIVQBP-NXVRDOABSA-N > C43H85O19P3 > 999.0449 > 998.489790074 > 13 > 108.49298577926598 > 0 > 8 > 0 > 0 > {[(4S,6S)-4-({[(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.01 > 9.636061157333332 > -4.27 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.56999999999994 > 241.51560000000003 > 44 > 0 > 5.39e-02 g/l > [(4S,6S)-4-{[(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(18:0/16:0) $$$$