441853 -OEChem-09221814543D 83 88 0 1 0 0 0 0 0999 V2000 -3.5607 -2.4902 1.9015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 -2.2122 -0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4688 0.3356 -0.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 -2.3685 -3.3359 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9838 2.6649 -1.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 1.9625 -0.4469 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7593 2.4859 0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 -0.2475 1.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5393 1.6990 0.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 -1.3649 1.1731 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7322 -1.8288 0.4707 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1337 -0.7991 0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2078 -0.7842 -0.5486 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1534 -1.2013 -1.2123 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2079 -1.6072 -0.1351 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2716 0.6985 0.6057 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6898 -0.9311 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 -0.4008 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 -0.2510 2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 -2.2348 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 -2.6522 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0453 0.6582 2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -0.0760 -2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 -0.3701 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4890 -1.5420 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 1.1355 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 0.7444 -0.2718 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0996 -2.3847 -2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5339 1.3978 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6408 2.1698 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6753 1.4291 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 0.6513 -0.1340 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6087 2.2383 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6951 -0.3879 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9900 -0.0660 0.2958 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2321 2.3422 0.3233 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3958 1.3855 0.0251 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5629 3.7855 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4124 -1.5834 1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -2.7493 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 0.1309 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 1.2836 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4062 -0.4426 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7097 -1.9935 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 -0.7480 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3222 0.6931 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 -0.6359 3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 0.3473 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -1.4169 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -3.0701 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 -2.8601 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -3.6137 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8454 1.6496 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8851 0.2200 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 -0.4580 -2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 0.2707 -2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 -0.6996 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 0.0535 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9295 -1.4380 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3657 -2.6136 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2211 -1.1787 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 1.6549 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 1.8391 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 1.6415 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 -2.1808 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -3.2948 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 -1.5423 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5070 1.5540 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9501 3.0176 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9191 0.9681 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 0.6062 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 -1.3962 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9023 -0.3567 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8004 -0.7334 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 2.3220 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6741 1.4794 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7005 4.4337 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4136 4.1615 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7934 3.8753 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2417 1.0706 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3371 -1.7290 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9857 -2.3151 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6234 -1.7557 3.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 65 1 0 0 0 0 2 15 1 0 0 0 0 2 67 1 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 28 2 0 0 0 0 5 30 1 0 0 0 0 5 33 1 0 0 0 0 6 32 1 0 0 0 0 6 36 1 0 0 0 0 7 33 2 0 0 0 0 8 35 1 0 0 0 0 8 39 1 0 0 0 0 9 37 1 0 0 0 0 9 80 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 16 22 1 0 0 0 0 16 29 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 37 1 0 0 0 0 35 74 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 M END > DB13240 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XQCGNURMLWFQJR-ZNDDOCHDSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1)C1=CC(=O)OC1 > InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1 > XQCGNURMLWFQJR-ZNDDOCHDSA-N > C30H44O9 > 548.673 > 548.298532997 > 8 > 83 > 58.619530137684514 > 1 > 3 > 0 > 0 > (1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-3a,5a-dihydroxy-7-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde > 0.45 > 1.6881760503333325 > -3.83 > 0 > 6 > 0 > 13.161941800074093 > 7.182635732712964 > 0.2689979295062713 > 131.75000000000003 > 140.027 > 5 > 0 > 8.04e-02 g/l > cymarin > 0 $$$$