Marvin 01051214152D 52 58 0 0 1 0 999 V2000 11.1877 -5.7168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4732 -6.1293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1877 -4.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7587 -5.7167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4732 -4.4793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7588 -4.8918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9021 -6.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4732 -6.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0442 -6.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0443 -4.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4732 -3.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7588 -3.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0455 -7.3669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3310 -7.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0455 -6.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6165 -7.3668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3311 -6.1294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6166 -6.5418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9021 -7.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3311 -5.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7600 -7.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1889 -6.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4745 -6.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1889 -7.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6179 -7.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3323 -7.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6179 -5.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8314 -6.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4745 -7.3669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9034 -7.3669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9034 -6.5419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6179 -6.1294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6179 -6.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0468 -6.1294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0468 -6.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3323 -4.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0468 -5.3044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0468 -4.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8360 -4.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5777 -3.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0450 -4.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8576 -3.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0800 -2.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8040 -2.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8314 -5.0494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6283 -4.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3323 -6.5419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3323 -5.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3163 -5.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9034 -8.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9034 -5.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1889 -5.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 1 0 0 0 2 8 1 6 0 0 0 4 9 1 1 0 0 0 6 10 1 6 0 0 0 5 11 1 1 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 6 0 0 0 18 7 1 6 0 0 0 17 20 1 1 0 0 0 13 21 1 1 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 23 29 1 0 0 0 0 29 24 1 0 0 0 0 24 30 1 0 0 0 0 32 31 1 0 0 0 0 31 30 1 0 0 0 0 30 25 1 0 0 0 0 25 26 1 0 0 0 0 26 47 1 0 0 0 0 47 34 1 0 0 0 0 32 47 1 0 0 0 0 27 32 1 0 0 0 0 36 27 1 0 0 0 0 36 37 1 0 0 0 0 45 37 1 0 0 0 0 37 34 1 0 0 0 0 34 28 1 0 0 0 0 45 49 1 0 0 0 0 28 49 1 0 0 0 0 29 21 1 1 0 0 0 30 50 1 1 0 0 0 31 51 1 1 0 0 0 32 33 1 6 0 0 0 34 35 1 1 0 0 0 37 38 1 1 0 0 0 45 41 1 0 0 0 0 39 42 1 0 0 0 0 39 41 1 0 0 0 0 42 43 1 0 0 0 0 43 40 1 0 0 0 0 40 41 2 0 0 0 0 43 44 2 0 0 0 0 45 46 1 6 0 0 0 47 48 1 1 0 0 0 51 52 2 0 0 0 0 M END > CHEBI:63514 > erysimoside > A cardenolide glycoside that consists of strophanthidin having a β-D-glucopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl moiety attached at position 3. > 3 > strophanthidin digilanobioside; Neoglucoerysimoside; Erizimoside; (3beta,5beta)-3-{[2,6-dideoxy-4-O-(beta-D-glucopyranosyl)-beta-D-ribo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide > (3beta,5beta)-3-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide > C35H52O14 > 696.77900 > 696.33571 > 0 > [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](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1)C1=CC(=O)OC1 > InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1 > KQBVSIZPUWODNU-VRQSBXMXSA-N > 7082-34-0 > 79099 > 7082-34-0 > 1218612; 14264100; 7739045 $$$$