20055008 -OEChem-10061700173D 55 58 0 1 0 0 0 0 0999 V2000 -2.8855 0.0701 -1.9644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -2.0309 1.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 -0.0574 0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8101 -2.2664 -0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 -0.1977 -1.6882 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 -0.1549 0.1996 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8156 1.0480 -0.1189 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5644 0.9576 0.5503 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2873 -0.3397 0.0415 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0418 -1.4235 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0219 0.2863 -0.5649 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3931 -1.6098 0.2063 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7639 -0.4551 0.5932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6969 2.2652 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 2.2158 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 1.7824 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 -0.3032 1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 2.1157 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 0.8600 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -0.6790 2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2636 -0.4474 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 -1.6403 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6006 0.9363 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 2.5920 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5852 -1.5709 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6241 -1.6807 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -0.2725 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 1.0592 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 0.9077 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -0.2123 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 -1.3835 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -2.3051 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 -2.4354 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 3.1407 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 2.5099 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 3.0987 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 2.3826 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6494 0.5198 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5926 -1.2316 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 -0.3307 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 2.1168 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 3.0115 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -0.0052 2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -1.7031 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8716 -0.5135 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 -2.6292 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 0.5732 -2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 -2.8488 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 1.8865 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 2.2210 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 3.6514 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 -2.4607 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 -2.4143 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 -1.4102 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 -3.0579 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 47 1 0 0 0 0 2 12 1 0 0 0 0 2 48 1 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 55 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 24 2 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > DB13208 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WSVOMANDJDYYEY-CWNVBEKCSA-N/SDF?record_type=3d > C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC(=C)[C@]2(O)C(=O)CO > InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1 > WSVOMANDJDYYEY-CWNVBEKCSA-N > C22H28O5 > 372.461 > 372.193674002 > 5 > 55 > 40.24954362668036 > 1 > 3 > 0 > 1 > (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-13-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one > 1.74 > 1.3682706696666664 > -3.02 > 0 > 4 > 0 > 13.83139357275886 > 12.120602071150927 > -2.8516276318094036 > 94.83 > 102.66539999999998 > 2 > 1 > 3.59e-01 g/l > (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-13-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one > 0 $$$$