Mrv0541 02241200202D 66 66 0 0 1 0 999 V2000 17.5317 -5.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1437 -4.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6654 -4.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5666 -4.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9270 -5.2459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4139 -4.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9940 -4.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5947 -4.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7346 -4.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2959 -4.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1804 -3.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4183 -3.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9517 -4.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3492 -4.9396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7467 -4.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5541 -4.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1444 -4.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1566 -4.5918 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.0094 -5.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1696 -3.7795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8411 -5.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9022 -5.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6911 -5.3124 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.6911 -6.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2953 -4.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3624 -5.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2365 -4.1294 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.1946 -3.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3945 -4.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9749 -4.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 -4.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 -4.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 -4.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8563 -4.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 -4.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2852 -4.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9997 -4.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7141 -4.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4286 -4.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1431 -4.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8575 -4.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5720 -4.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2865 -4.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0009 -4.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7154 -4.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4299 -4.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4299 -3.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5529 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6963 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4108 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1253 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8397 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5543 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2687 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9832 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6977 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4121 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1266 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1266 -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 31 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 35 36 1 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 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 17 1 0 0 0 0 46 47 2 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 1 0 0 0 0 63 62 1 0 0 0 0 64 63 1 0 0 0 0 65 64 1 0 0 0 0 66 65 2 0 0 0 0 21 65 1 0 0 0 0 M END > CHEM039346 > chemdb > [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(OP(O)(O)=O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCCCCCCCCCCCCCCCC > InChI=1S/C43H85O19P3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)59-35(33-57-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)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 > YWQDMMFQDDLESQ-NXVRDOABSA-N > C43H85O19P3 > 999.0449 > 998.489790074 > 13 > 108.47805730453223 > 0 > 8 > 0 > 0 > {[(4S,6S)-4-({[(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.01 > 9.636061157333332 > -4.26 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.56999999999994 > 241.51560000000003 > 44 > 0 > 5.53e-02 g/l > [(4S,6S)-4-{[(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(16:0/18:0) $$$$