Mrv1572004221603192D 92100 0 0 1 0 999 V2000 9.3100 0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9342 1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4948 2.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2751 2.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8737 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0934 -1.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0903 0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4312 3.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4979 0.6972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6540 0.3569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0267 2.0540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4630 2.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 2.1537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8100 1.6682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9249 0.9689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8418 1.8632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3737 1.2325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4055 -0.2240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9055 -1.0497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3706 1.5685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2433 4.0913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2812 0.3114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0350 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1540 1.1827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5615 -0.5642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2782 0.6473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5236 4.8672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3357 5.0124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8676 4.3817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2176 -0.0788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1858 -0.2738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8388 2.1992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5873 3.6058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1858 1.3777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7494 0.9421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0297 1.7180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8994 4.5768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9312 3.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1252 -0.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4373 -1.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 -0.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9918 5.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6160 5.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6797 4.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 2.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 -0.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9661 1.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8418 0.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7464 1.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1827 1.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7751 3.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7494 -0.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9979 -0.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1191 2.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0297 0.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4661 0.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3070 2.8299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 1.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 2.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 1.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 2.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 1.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9373 -0.8547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7176 -0.9045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6509 2.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7115 4.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 -0.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4343 1.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2812 -1.3402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5585 1.4232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8039 5.6431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0554 4.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1479 5.1577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6858 0.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3737 -0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4695 2.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3994 3.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 21 1 1 6 0 0 0 22 2 1 6 0 0 0 23 3 1 6 0 0 0 24 4 1 0 0 0 0 25 13 2 0 0 0 0 25 20 1 0 0 0 0 26 7 1 0 0 0 0 26 14 1 0 0 0 0 27 9 1 0 0 0 0 27 14 1 0 0 0 0 28 10 1 0 0 0 0 28 25 1 1 0 0 0 29 8 1 0 0 0 0 30 15 1 0 0 0 0 30 29 1 0 0 0 0 31 16 1 0 0 0 0 32 17 1 0 0 0 0 33 18 1 0 0 0 0 34 19 1 6 0 0 0 35 15 1 0 0 0 0 36 13 1 0 0 0 0 37 16 1 0 0 0 0 38 17 1 0 0 0 0 39 18 1 0 0 0 0 40 34 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 21 1 0 0 0 0 43 31 1 0 0 0 0 44 22 1 0 0 0 0 44 32 1 0 0 0 0 45 23 1 0 0 0 0 45 33 1 0 0 0 0 46 42 1 0 0 0 0 47 5 1 1 0 0 0 47 11 1 0 0 0 0 47 26 1 0 0 0 0 47 30 1 0 0 0 0 48 6 1 1 0 0 0 48 28 1 0 0 0 0 48 35 1 0 0 0 0 49 12 1 0 0 0 0 49 29 1 0 0 0 0 49 48 1 0 0 0 0 50 19 1 0 0 0 0 51 24 2 0 0 0 0 31 52 1 1 0 0 0 32 53 1 1 0 0 0 35 54 1 1 0 0 0 55 36 2 0 0 0 0 40 56 1 1 0 0 0 41 57 1 1 0 0 0 42 58 1 1 0 0 0 49 59 1 1 0 0 0 60 20 1 0 0 0 0 60 36 1 0 0 0 0 61 21 1 0 0 0 0 61 37 1 0 0 0 0 62 22 1 0 0 0 0 62 38 1 0 0 0 0 63 23 1 0 0 0 0 63 39 1 0 0 0 0 64 24 1 0 0 0 0 33 64 1 1 0 0 0 27 65 1 1 0 0 0 37 65 1 6 0 0 0 66 34 1 0 0 0 0 66 46 1 0 0 0 0 38 67 1 6 0 0 0 43 67 1 6 0 0 0 39 68 1 1 0 0 0 44 68 1 6 0 0 0 45 69 1 1 0 0 0 46 69 1 6 0 0 0 21 70 1 1 0 0 0 22 71 1 1 0 0 0 23 72 1 1 0 0 0 26 73 1 1 0 0 0 27 74 1 6 0 0 0 28 75 1 6 0 0 0 29 76 1 1 0 0 0 30 77 1 6 0 0 0 31 78 1 6 0 0 0 32 79 1 6 0 0 0 33 80 1 6 0 0 0 34 81 1 1 0 0 0 35 82 1 6 0 0 0 37 83 1 1 0 0 0 38 84 1 1 0 0 0 39 85 1 1 0 0 0 40 86 1 6 0 0 0 41 87 1 1 0 0 0 42 88 1 6 0 0 0 43 89 1 6 0 0 0 44 90 1 6 0 0 0 45 91 1 6 0 0 0 46 92 1 1 0 0 0 M END > DB13467 > drugbank > [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])C[C@@]([H])(O)[C@]12C)O[C@@]1([H])C[C@]([H])(O)[C@]([H])(O[C@@]2([H])C[C@]([H])(O)[C@]([H])(O[C@@]3([H])C[C@]([H])(OC(C)=O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@@]([H])(C)O3)[C@@]([H])(C)O2)[C@@]([H])(C)O1)C1=CC(=O)OC1 > InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1 > JAYAGJDXJIDEKI-PTGWOZRBSA-N > C49H76O20 > 985.127 > 984.492994847 > 18 > 145 > 103.79956722995624 > 0 > 8 > 0 > 0 > (2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-2-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate > -0.18 > 1.036970436666668 > -3.52 > 1 > 9 > 0 > 12.189176378393901 > 7.151112486016186 > -2.981083565227408 > 288.28 > 234.79760000000005 > 12 > 0 > 3.00e-01 g/l > lanatoside C > 0 > DB13467 > experimental > Lanatoside C > Lanatoside C $$$$