Marvin 07060611362D 78 87 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 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5723 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 4.9500 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 -4.2865 6.6002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7155 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 3.5723 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 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 1.2375 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 5.0714 1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5723 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 2.7299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0714 3.5549 0.0000 H 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 1.2375 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 2.4750 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 1 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5564 1.2375 0.0000 H 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 72 44 1 0 0 0 0 54 45 1 0 0 0 0 52 46 1 0 0 0 0 46 47 1 0 0 0 0 47 75 1 0 0 0 0 75 48 1 0 0 0 0 48 74 1 0 0 0 0 50 49 1 0 0 0 0 49 74 1 0 0 0 0 62 50 1 0 0 0 0 77 51 1 0 0 0 0 56 51 1 0 0 0 0 52 54 1 0 0 0 0 56 52 1 0 0 0 0 52 53 1 1 0 0 0 54 62 1 0 0 0 0 54 55 1 6 0 0 0 72 56 1 0 0 0 0 56 57 1 6 0 0 0 58 72 1 0 0 0 0 58 77 1 0 0 0 0 60 58 1 0 0 0 0 58 59 1 6 0 0 0 69 60 1 0 0 0 0 60 61 1 6 0 0 0 62 75 1 0 0 0 0 62 63 1 1 0 0 0 64 65 1 0 0 0 0 69 64 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 70 1 6 0 0 0 67 68 1 0 0 0 0 69 68 1 6 0 0 0 69 71 1 0 0 0 0 77 71 1 0 0 0 0 72 73 1 1 0 0 0 74 1 1 1 0 0 0 75 76 1 6 0 0 0 77 78 1 6 0 0 0 M END > CHEBI:9630 > tomatine > A steroid alkaloid that is tomatidine in which the hydroxy group at position 3 is linked to lycotetraose, a tetrasaccharide composed of two units of D-glucose, one unit of D-xylose, and one unit of D-galactose. > 3 > Tomatine; Tomatin; lycopersicin; alpha-tomatine; A''-Tomatidine; (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside > (22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside > C50H83NO21 > 1034.18816 > 1033.54576 > 0 > [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O > InChI=1S/C50H83NO21/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/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,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 > REJLGAUYTKNVJM-SGXCCWNXSA-N > 78250 > 17406-45-0 > 78250 > 17406-45-0 > C10827 > C00002268 > LMST01150015 > Tomatine > 17585910; 17979099; 19457446; 19514731; 20300588; 21264526; 21541327; 23448507; 25772114 $$$$