64971 -OEChem-10051722473D 81 85 0 1 0 0 0 0 0999 V2000 -7.0556 1.1972 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7291 -2.7463 1.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -1.1664 2.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 -0.9517 0.0643 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8148 -0.8125 -0.6589 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3215 0.4773 0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6849 0.2334 0.1522 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8561 0.5186 0.5585 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1252 0.3112 -0.4016 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6313 -0.4948 -0.3678 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8142 -1.0635 -0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5666 -1.9249 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 1.5042 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 -2.1812 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 1.5963 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 -1.9122 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 -2.0779 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 -0.4343 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 1.2522 0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4221 1.9464 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -1.5530 1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 -0.3468 -2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -0.7184 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 0.6430 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 0.2424 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 1.0391 -0.5432 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9438 2.0515 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 -1.6362 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7913 -0.9992 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 -1.2876 -1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 2.6807 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 2.9381 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 3.6749 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 0.8262 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -0.1064 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 0.5899 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 -0.1679 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -2.9518 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -1.6810 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 1.2693 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 2.5060 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 -2.8689 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -2.6711 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 2.0790 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 2.2615 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -2.6021 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 -2.3287 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 -3.0735 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 -1.7945 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 1.1917 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 2.2710 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9995 2.6726 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 -2.5310 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -0.9144 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -1.7456 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 -1.0901 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 0.6019 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -0.2093 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -0.5951 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 -1.4522 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1118 0.4786 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1488 1.2598 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 0.5630 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8815 0.7858 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -0.8104 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 1.3131 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2978 1.9499 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 3.0637 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8814 -1.0982 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3978 -1.9958 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 -0.3583 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4055 -0.9970 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6259 -2.3563 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9040 -1.1809 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4794 0.8164 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 2.4532 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 2.6108 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 4.0104 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 -3.1313 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 4.7081 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 3.4808 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 75 1 0 0 0 0 2 28 1 0 0 0 0 2 79 1 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 26 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 24 1 0 0 0 0 19 31 1 0 0 0 0 19 50 1 0 0 0 0 20 27 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > DB12480 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QGJZLNKBHJESQX-FZFNOLFKSA-N/SDF?record_type=3d > [H]OC(=O)[C@]12CC[C@@]([H])(C(C)=C)[C@]1([H])[C@@]1([H])CC[C@]3([H])[C@@]4(C)CC[C@]([H])(O[H])C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2 > InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 > QGJZLNKBHJESQX-FZFNOLFKSA-N > C30H48O3 > 456.711 > 456.360345406 > 3 > 81 > 54.63551490064371 > 1 > 2 > 0 > 0 > (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid > 5.34 > 6.639739080000002 > -6.35 > 0 > 5 > -1 > 19.48943339017772 > 4.748313577998887 > -0.8351229684482065 > 57.53 > 132.62549999999996 > 2 > 0 > 2.04e-04 g/l > mairin > 0 $$$$