Ketcher 11201716182D 1 1.00000 0.00000 0 66 66 0 1 0 999 V2000 12.7132 -12.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8697 -12.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8157 -14.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7132 -13.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9792 -12.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9605 -13.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5849 -12.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8815 -11.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 -15.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5733 -14.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0935 -14.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1357 -12.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9149 -15.9522 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.0597 -15.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8898 -16.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0096 -17.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9948 -18.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1145 -18.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2617 -18.3937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0909 -19.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5986 -16.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3120 -17.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0075 -18.3616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7207 -19.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7491 -19.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4067 -20.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6068 -11.5161 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.7517 -11.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4768 -11.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4916 -10.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3718 -9.5453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3865 -8.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5292 -8.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2589 -8.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5676 -11.7826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2840 -11.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2477 -11.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9642 -10.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7156 -9.6895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9262 -10.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0327 -10.9475 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.1562 -11.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0504 -9.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1915 -9.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2197 -8.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3609 -7.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4865 -8.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3801 -6.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7471 -10.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5018 -9.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2275 -8.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9822 -7.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0215 -7.3418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6988 -6.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6397 -10.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6018 -10.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2735 -7.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1457 -6.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4546 -5.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1712 -5.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5248 -6.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5439 -5.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2143 -20.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 -21.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 -21.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8072 -21.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 4 1 1 0 0 0 1 7 1 6 0 0 5 2 1 0 0 0 2 8 1 1 0 0 3 4 1 0 0 0 6 3 1 0 0 0 3 9 1 6 0 0 4 10 1 1 0 0 5 12 1 6 0 0 6 5 1 0 0 0 6 11 1 6 0 0 9 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 13 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 7 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 27 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 8 41 1 0 0 0 41 42 2 0 0 0 41 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 2 0 0 0 46 48 1 0 0 0 41 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 2 0 0 0 52 54 1 0 0 0 40 55 1 0 0 0 55 56 1 0 0 0 34 57 1 0 0 0 57 58 1 0 0 0 54 59 1 0 0 0 59 60 1 0 0 0 48 61 1 0 0 0 61 62 1 0 0 0 20 63 1 0 0 0 63 64 1 0 0 0 26 65 1 0 0 0 65 66 1 0 0 0 M END > CHEBI:138527 > D-myo-Ins(1,4,5)P3 hexakis(butyryloxymethyl) ester > A phosphatidylinositol trisphosphate that is 1D-myo-inositol 1,4,5-trisphosphate in which all all six phosphate hydrogens have been replaced by butyryloxymethyl groups. It is a cell-permeant analogue of inositol 1,4,5-trisphosphate and an agonist of the inositol 1,4,5-trisphosphate receptor. > 3 > IP3/BM; D-myo-Ins(1,4,5)P3 hexakis(butanoyloxymethyl) ester; (-)-1D-myo-inositol 1,4,5-triphosphate hexakis(butyryloxymethyl) ester > [(1R,2R,3S,4R,5R,6S)-3,5,6-trihydroxycyclohexane-1,2,4-triyl]tris[oxyphosphorylbis(oxymethylene)] hexabutyrate; [(1R,2R,3S,4R,5R,6S)-3,5,6-trihydroxycyclohexane-1,2,4-triyl]tris[oxyphosphorylbis(oxymethylene)] hexabutanoate > C36H63O27P3 > 1020.792 > 1020.27696 > 0 > [C@@H]1([C@@H]([C@@H](O)[C@H]([C@H]([C@@H]1O)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)O)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC > InChI=1S/C36H63O27P3/c1-7-13-25(37)49-19-55-64(46,56-20-50-26(38)14-8-2)61-34-31(43)32(44)35(62-65(47,57-21-51-27(39)15-9-3)58-22-52-28(40)16-10-4)36(33(34)45)63-66(48,59-23-53-29(41)17-11-5)60-24-54-30(42)18-12-6/h31-36,43-45H,7-24H2,1-6H3/t31-,32+,33+,34-,35-,36-/m1/s1 > PVEVFIAVCISJSO-FOJCDXFYSA-N > 209479-81-2 > 10757630 > 12522076; 28390800 $$$$