Marvin 04230716102D 58 65 0 0 0 0 999 V2000 -1.5313 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 0.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -0.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8168 -0.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8168 -1.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -0.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8168 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 0.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1023 -0.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 0.3875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3266 -0.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 1.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3266 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 2.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 2.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1374 3.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3598 3.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 4.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 1.4675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9081 1.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -0.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6121 0.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 -1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6747 -0.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6747 -0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3891 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3891 0.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3891 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1036 -0.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8181 -1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1036 -0.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8181 0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5325 -0.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2470 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5325 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2470 -1.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2470 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9615 -0.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6759 0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9615 -0.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6759 -1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3904 -0.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1049 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3904 -0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1049 0.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1049 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8193 -0.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5338 0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8193 -0.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5338 -1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 8 3 1 0 0 0 0 3 9 1 0 0 0 0 13 11 1 0 0 0 0 11 9 1 0 0 0 0 9 4 1 0 0 0 0 4 5 1 0 0 0 0 5 28 1 0 0 0 0 28 15 1 0 0 0 0 13 28 1 0 0 0 0 6 13 1 0 0 0 0 17 6 1 0 0 0 0 17 18 1 0 0 0 0 26 18 1 0 0 0 0 18 15 1 0 0 0 0 15 7 1 0 0 0 0 26 30 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 1 0 0 0 9 10 1 1 0 0 0 11 12 1 1 0 0 0 13 14 1 6 0 0 0 15 16 1 1 0 0 0 18 19 1 1 0 0 0 26 22 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 24 21 1 0 0 0 0 21 22 2 0 0 0 0 24 25 2 0 0 0 0 26 27 1 6 0 0 0 28 29 1 1 0 0 0 32 31 1 1 0 0 0 34 32 1 0 0 0 0 32 33 1 0 0 0 0 35 39 1 0 0 0 0 35 33 1 0 0 0 0 39 37 1 0 0 0 0 37 34 1 0 0 0 0 35 36 1 1 0 0 0 37 38 1 6 0 0 0 39 40 1 6 0 0 0 41 40 1 6 0 0 0 43 41 1 0 0 0 0 42 41 1 0 0 0 0 42 46 1 0 0 0 0 46 48 1 0 0 0 0 48 44 1 0 0 0 0 44 43 1 0 0 0 0 44 45 1 6 0 0 0 46 47 1 1 0 0 0 48 49 1 1 0 0 0 50 49 1 1 0 0 0 51 50 1 0 0 0 0 50 52 1 0 0 0 0 53 55 1 0 0 0 0 53 52 1 0 0 0 0 55 57 1 0 0 0 0 57 51 1 0 0 0 0 53 54 1 1 0 0 0 55 56 1 6 0 0 0 57 58 1 6 0 0 0 M END > CHEBI:28544 > digitoxin > A cardenolide glycoside in which the 3β-hydroxy group of digitoxigenin carries a 2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl trisaccharide chain. > 3 > CHEBI:4549; CHEBI:23728 > Digitoxoside; Digitoxin; Crystodigin (TN) > 3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide > C41H64O13 > 764.93910 > 764.43469 > 0 > [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 > InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 > WDJUZGPOPHTGOT-XUDUSOBPSA-N > 76678 > 71-63-6 > 76678 > 71-63-6 > DB01396 > C06955 > D00297 > C00003617 > Digitoxin > 10438974; 10687899; 26573786 $$$$