Dehydrotomatine Mrv2104 06072104272D 72 81 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 1.6501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 1.2376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 1.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 2.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 2.4749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5722 2.8876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1432 2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 3.7127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1432 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8577 4.1251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2867 2.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 4.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 4.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 4.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 4.9503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0010 5.3627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5721 5.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 6.1877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5720 6.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2864 6.6002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7154 4.9503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 6.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2864 7.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 2.0626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0012 1.2376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7157 2.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 2.0627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4302 1.2377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8591 2.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 2.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 3.3974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5564 4.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0555 2.7299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7699 3.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7699 3.9674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0554 4.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 3.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 3.1424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4843 4.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 2.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 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 7 1 0 0 0 0 6 7 1 0 0 0 0 2 1 1 1 0 0 0 3 8 1 6 0 0 0 5 9 1 1 0 0 0 7 10 1 1 0 0 0 6 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 13 10 1 1 0 0 0 14 19 1 6 0 0 0 16 20 1 1 0 0 0 18 21 1 6 0 0 0 17 22 1 1 0 0 0 23 22 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 24 20 1 1 0 0 0 25 30 1 6 0 0 0 27 31 1 1 0 0 0 29 32 1 6 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 38 1 0 0 0 0 33 19 1 1 0 0 0 34 39 1 6 0 0 0 36 40 1 1 0 0 0 38 41 1 6 0 0 0 37 42 1 1 0 0 0 43 42 1 0 0 0 0 44 45 1 0 0 0 0 68 44 1 0 0 0 0 53 45 1 0 0 0 0 52 46 1 0 0 0 0 46 47 1 0 0 0 0 47 71 2 0 0 0 0 71 48 1 0 0 0 0 48 70 1 0 0 0 0 50 49 1 0 0 0 0 49 70 1 0 0 0 0 58 50 1 0 0 0 0 72 51 1 0 0 0 0 54 51 1 0 0 0 0 52 53 1 0 0 0 0 54 52 1 0 0 0 0 53 58 1 0 0 0 0 68 54 1 0 0 0 0 55 68 1 0 0 0 0 55 72 1 0 0 0 0 56 55 1 0 0 0 0 65 56 1 0 0 0 0 56 57 1 6 0 0 0 58 71 1 0 0 0 0 58 59 1 1 0 0 0 60 61 1 0 0 0 0 65 60 1 1 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 66 1 6 0 0 0 63 64 1 0 0 0 0 65 64 1 6 0 0 0 65 67 1 0 0 0 0 72 67 1 0 0 0 0 68 69 1 1 0 0 0 70 1 1 1 0 0 0 M END > PHUB000847 > phytohub > C[C@H]1C2C(CC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)CN1 > InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3/t20-,21-,23-,24?,25?,26?,27+,28?,29+,30+,31+,32?,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 > BYMOGFTUZUEFHY-IMSFCOTOSA-N > C50H81NO21 > 1032.184 > 1031.530108632 > 22 > 153 > 0.9971033542388045 > 107.8807837439411 > 0 > 13 > 0 > 0 > (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'S,6S,7S,9S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-eneoxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > -0.09 > -1.8431300933333326 > -2.75 > 1 > 1 > 10 > 1 > 12.226076895259729 > 11.779276536240427 > 9.5391330235987 > 337.85999999999996 > 245.6375 > 11 > 0 > 1.82e+00 g/l > (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'S,6S,7S,9S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-eneoxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 0 $$$$