9929643 -OEChem-06152123233D 49 51 0 1 0 0 0 0 0999 V2000 0.8953 0.3904 1.3205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 2.8817 1.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 2.1294 -1.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 -1.8670 -0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 2.5988 -0.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6176 -2.0473 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -0.3146 -2.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 -2.1942 1.9842 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 1.4817 0.4019 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2162 1.2964 1.3188 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0667 2.4597 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 0.8805 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 1.8364 0.6932 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9329 1.2362 -0.6466 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9634 -0.4475 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 1.8875 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 -0.7563 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6463 1.5905 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 -0.1222 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 -1.5945 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0464 0.2673 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 -3.1115 -0.0032 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5213 -1.2116 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 -2.9386 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -2.3696 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4171 -4.1887 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7114 2.2269 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 1.2734 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 1.9495 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 3.2909 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8987 2.9234 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 1.0917 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 1.1070 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 2.9315 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 3.5424 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 -0.0283 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 1.7827 -2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 -3.3846 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.0126 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5969 -2.3375 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 -3.9172 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 -3.0283 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 -2.6662 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -4.3132 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 -3.9113 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -5.1547 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3498 1.7054 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 1.6535 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2288 3.1523 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 2 35 1 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 18 1 0 0 0 0 5 27 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > DB07905 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SSNQAUBBJYCSMY-KNTMUCJRSA-N/SDF?record_type=3d > [H]\C1=C([H])\C(=O)[C@@H](O)[C@@H](O)C[C@H]2O[C@@H]2C2=C(C(O)=CC(OC)=C2)C(=O)O[C@@H](C)C1 > InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1 > SSNQAUBBJYCSMY-KNTMUCJRSA-N > C19H22O8 > 378.377 > 378.131467668 > 7 > 49 > 0.0009181192399904332 > 37.7512598608332 > 1 > 3 > 0 > 1 > (2R,4R,6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.0^{2,4}]nonadeca-1(15),9,16,18-tetraene-8,14-dione > 0.95 > 1.6343301726666666 > -2.31 > 0 > 0 > 3 > 0 > 12.42593884570335 > 9.4747421564197 > -3.2662629454876 > 125.82 > 94.97550000000001 > 1 > 1 > 1.86e+00 g/l > (2R,4R,6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.0^{2,4}]nonadeca-1(15),9,16,18-tetraene-8,14-dione > 0 $$$$