Mrv1652306231722462D 58 65 0 0 1 0 999 V2000 11.1299 7.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6617 6.5700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4738 6.7153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0056 6.0845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7253 5.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9132 5.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3814 5.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6329 4.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8208 4.2423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5405 3.4663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7284 3.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1966 3.9518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4769 4.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2890 4.8730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5693 5.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3844 3.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 3.0307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6360 2.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3557 1.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5435 1.4789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0117 2.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2920 2.8855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7602 3.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 0.5577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1708 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 0.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1072 1.0432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9193 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.7528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0148 0.1221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7345 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -0.7991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3905 -0.1684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6708 0.6076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0195 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -0.1416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0596 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -1.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6061 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -2.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 -1.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 1.4085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4481 2.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0723 2.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8178 6.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3496 5.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1617 5.7443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0693 4.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7541 7.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 6 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 6 0 0 0 12 16 1 1 0 0 0 17 16 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 6 0 0 0 20 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 6 0 0 0 25 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 32 1 6 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 37 41 1 0 0 0 0 41 42 1 1 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 42 47 1 0 0 0 0 38 48 1 1 0 0 0 37 49 1 1 0 0 0 36 50 1 1 0 0 0 28 51 1 1 0 0 0 18 52 1 1 0 0 0 10 53 1 1 0 0 0 4 54 1 1 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 3 58 1 1 0 0 0 M END > DB13691 > drugbank > C[C@H]1O[C@H](C[C@H](OC(C)=O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C > InChI=1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1 > HWKJSYYYURVNQU-DXJNJSHLSA-N > C43H66O15 > 822.986 > 822.440171425 > 13 > 124 > 88.75859509661906 > 0 > 5 > 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[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-3-hydroxy-2-methyloxan-4-yl acetate > 1.88 > 2.8078060823333333 > -4.09 > 1 > 8 > 0 > 13.009788420314287 > 7.151115861977114 > -2.976075008150179 > 209.13 > 202.38430000000008 > 9 > 0 > 6.74e-02 g/l > (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-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-3-hydroxy-2-methyloxan-4-yl acetate > 0 > DB13691 > experimental > Acetyldigoxin > alpha-acetyldigoxin $$$$