Mrv0541 08291401012D 48 53 0 0 1 0 999 V2000 3.4813 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 3.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 -0.8230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2193 2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 1.5048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7130 2.2041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7358 1.9404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2040 1.3097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3242 3.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -0.9682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3570 -0.3375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0767 0.4384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2646 0.5836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8884 2.2309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5480 1.7952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8283 1.0193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6081 1.4549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7995 3.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1167 3.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 -1.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1692 -0.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 1.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 0.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 0.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 4.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7328 -0.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 -1.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 0.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 2.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 1.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 2.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6373 -1.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 -0.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 0.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7964 1.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 15 1 1 6 0 0 0 16 11 2 0 0 0 0 16 13 1 0 0 0 0 17 3 1 0 0 0 0 17 12 1 0 0 0 0 18 6 1 0 0 0 0 18 16 1 6 0 0 0 19 4 1 0 0 0 0 20 5 1 0 0 0 0 20 19 1 0 0 0 0 21 11 1 0 0 0 0 22 15 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 2 1 6 0 0 0 26 7 1 0 0 0 0 26 18 1 0 0 0 0 27 8 1 0 0 0 0 27 14 1 6 0 0 0 27 19 1 0 0 0 0 28 9 1 0 0 0 0 28 12 1 0 0 0 0 28 27 1 0 0 0 0 29 10 1 0 0 0 0 29 20 1 0 0 0 0 29 26 1 0 0 0 0 30 14 2 0 0 0 0 31 21 2 0 0 0 0 22 32 1 1 0 0 0 23 33 1 1 0 0 0 24 34 1 6 0 0 0 28 35 1 6 0 0 0 29 36 1 6 0 0 0 37 13 1 0 0 0 0 37 21 1 0 0 0 0 38 15 1 0 0 0 0 38 25 1 0 0 0 0 17 39 1 6 0 0 0 25 39 1 1 0 0 0 15 40 1 1 0 0 0 17 41 1 1 0 0 0 18 42 1 1 0 0 0 19 43 1 1 0 0 0 20 44 1 6 0 0 0 22 45 1 6 0 0 0 23 46 1 1 0 0 0 24 47 1 1 0 0 0 25 48 1 6 0 0 0 M END > T3D4067 > t3db > [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@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)C1=CC(=O)OC1 > InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1 > HULMNSIAKWANQO-JQKSAQOKSA-N > C29H42O10 > 550.6378 > 550.277797564 > 9 > 81 > 58.081799561246896 > 1 > 5 > 0 > 0 > (1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde > 0.14 > 0.14441148366666606 > -3.03 > 0 > 6 > 0 > 12.218637747584673 > 7.182632190660242 > 0.26897033367503453 > 162.98 > 136.78649999999996 > 4 > 0 > 5.18e-01 g/l > convallatoxin > 0 > T3D4067 > Convallatoxin > 508-75-8 > (3beta,5beta)-3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-card-20(22)-enolide; (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-Dihydroxy-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde; 3beta-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide; 5beta,14beta-Dihydroxy-19-oxo-3beta[(alpha-L-rhamnopyranosyl)oxy]card-20,22-enolide; Convallaton; Convallatoxoside; Convallotoxin; Corglycon; Corglycone; Korglykon; Strophanthidin 3-O-alpha-L-rhamnoside; Strophanthidin, 3-(6-deoxy-alpha-L-mannopyranoside) > Organic Compound; Aldehyde; Ester; Food Toxin; Plant Toxin; Natural Compound $$$$