Mrv1572004261616112D 74 74 0 0 1 0 999 V2000 -7.3522 1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9324 5.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5289 1.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5664 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1629 2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7431 5.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3396 2.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3772 6.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9737 3.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5539 6.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1504 3.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1880 7.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 4.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3647 7.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 4.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9988 8.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 5.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 5.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1755 8.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8096 8.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 6.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9862 9.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 7.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6203 9.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 7.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7970 9.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 8.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 10.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 9.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6078 10.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 10.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 12.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 12.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 12.2169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2419 11.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 10.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 14.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 14.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5632 15.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 14.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1372 15.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 16.1515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6993 12.0585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 10.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 13.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 14.5964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 16.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 15.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6548 16.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 15.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 16.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 18.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 17.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9675 13.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 12.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 11.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 13.6429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 11.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 16.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9294 16.9748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 14.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 15.8771 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 17.4322 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 13.5901 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 5.7207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 4.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6867 12.9035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 14.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 15.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 16.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 15.2367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 15.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 16.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 17 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 35 33 1 0 0 0 0 35 34 1 0 0 0 0 36 31 1 0 0 0 0 37 32 1 0 0 0 0 39 38 1 0 0 0 0 41 38 1 0 0 0 0 41 40 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 43 42 1 0 0 0 0 44 36 2 0 0 0 0 45 37 2 0 0 0 0 46 38 1 0 0 0 0 47 39 1 0 0 0 0 48 40 1 0 0 0 0 57 33 1 0 0 0 0 57 36 1 0 0 0 0 58 34 1 0 0 0 0 35 59 1 1 0 0 0 59 37 1 0 0 0 0 60 42 1 0 0 0 0 43 61 1 6 0 0 0 41 62 1 6 0 0 0 63 49 1 0 0 0 0 63 50 1 0 0 0 0 63 51 2 0 0 0 0 63 60 1 0 0 0 0 64 52 1 0 0 0 0 64 53 1 0 0 0 0 64 54 2 0 0 0 0 64 61 1 0 0 0 0 65 55 1 0 0 0 0 65 56 2 0 0 0 0 65 58 1 0 0 0 0 65 62 1 0 0 0 0 66 17 1 0 0 0 0 67 18 1 0 0 0 0 35 68 1 1 0 0 0 69 38 1 0 0 0 0 70 39 1 0 0 0 0 71 40 1 0 0 0 0 41 72 1 1 0 0 0 73 42 1 0 0 0 0 43 74 1 1 0 0 0 M END > CHEM039348 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1([H])O > InChI=1S/C43H83O19P3/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/h17-18,35,38-43,46-48H,3-16,19-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b18-17+/t35-,38?,39?,40?,41+,42?,43+/m1/s1 > IQWUGLVLOWHAIC-AQLXFDMPSA-N > C43H83O19P3 > 997.039 > 996.474141447 > 13 > 148 > 107.39814692050454 > 0 > 8 > 0 > 0 > {[(1S,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(9E)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.00 > 9.274139500666667 > -4.14 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 242.63220000000013 > 43 > 0 > 7.25e-02 g/l > [(1S,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(9E)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(16:0/18:1(9Z)) $$$$