5360807 -OEChem-10051722123D 96 98 0 1 0 0 0 0 0999 V2000 -3.1721 -1.0200 -0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 1.4908 0.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6315 3.4180 1.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 -2.5637 -1.5141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 -0.6785 0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4184 2.8717 -1.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 0.8249 -2.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 1.8759 -0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 -0.3780 -0.5882 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9695 -0.8088 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 -2.1552 0.9839 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2559 1.1303 -0.6741 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9335 -1.8939 0.3577 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5658 1.8662 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3652 -0.8575 -1.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2305 -3.1482 -0.1285 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2020 3.7387 0.6038 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3385 3.3752 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9399 2.8898 0.3358 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2399 -2.5984 2.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9038 -3.7786 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7481 -2.8772 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9230 5.2430 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8387 -0.4226 -3.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 3.2820 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 -2.9974 0.8004 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3757 -2.0041 0.6227 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3123 -5.1101 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 5.6149 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 -1.9804 1.7975 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6447 -4.4522 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 -1.0382 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -1.6478 3.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -1.3230 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 -0.3916 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4268 0.8321 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7777 -0.7740 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 1.6737 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8838 0.0676 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7614 1.2913 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 1.2356 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9575 2.1778 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6462 -0.1251 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0615 -0.8756 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8683 -2.9018 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8463 1.4075 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 -1.3379 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3152 1.6510 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9955 1.5715 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3981 -0.5167 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4019 -1.9537 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 -3.8986 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2734 3.8605 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1069 3.7313 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 2.9672 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 -2.6832 2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 -3.5748 2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6813 -1.8850 3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9656 -3.9548 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8567 -3.0923 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8225 5.7924 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6746 5.5797 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0120 0.6407 -3.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 -0.6394 -3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 -0.9640 -3.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 2.5347 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 4.2525 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 3.3315 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 -2.6936 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4432 3.9209 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9027 -2.2576 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 -5.5132 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -5.8416 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2725 -5.0059 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0084 5.2891 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 6.7052 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 5.2143 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -2.9883 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 -4.6008 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 -5.1288 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 -4.7599 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 -1.1121 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 0.0004 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -1.6117 3.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 -2.4049 3.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 -0.6746 3.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -0.6357 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 -2.3613 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 -1.2496 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8871 -1.7235 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8335 -0.2451 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1999 2.3521 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7679 3.1390 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8418 1.7369 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5131 3.0056 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1296 1.0985 -2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 70 1 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 87 1 0 0 0 0 6 38 1 0 0 0 0 6 95 1 0 0 0 0 7 41 1 0 0 0 0 7 96 1 0 0 0 0 8 41 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 24 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 25 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 28 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 34 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 35 1 0 0 0 0 34 88 1 0 0 0 0 34 89 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 41 1 0 0 0 0 37 39 2 0 0 0 0 37 90 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 91 1 0 0 0 0 40 42 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 M END > DB11423 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BBMULGJBVDDDNI-OWKLGTHSSA-N/SDF?record_type=3d > [H][C@@](C)(CCC1=C(C(O)=O)C(O)=C(C)C=C1)[C@]([H])(O)[C@]([H])(C)C(=O)[C@]([H])(CC)[C@@]1([H])O[C@@](CC)(C[C@]1([H])C)[C@@]1([H])CC[C@](O)(CC)[C@]([H])(C)O1 > InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 > BBMULGJBVDDDNI-OWKLGTHSSA-N > C34H54O8 > 590.798 > 590.381868699 > 8 > 96 > 66.61111519940248 > 0 > 4 > 0 > 0 > 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid > 4.91 > 7.665259109333331 > -5.14 > 1 > 3 > -1 > 13.556437654088406 > 2.6407442382114934 > -3.00171022442235 > 133.52 > 162.80230000000006 > 13 > 0 > 4.32e-03 g/l > lasalocid > 0 $$$$