180969 CDK 0602212313 55 60 0 0 0 0 0 0 0 0999 V2000 5.6654 -3.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -1.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5596 2.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -3.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -5.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 4.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -6.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -5.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 2.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -3.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0402 4.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2207 5.8374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -1.4635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0779 -1.4635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8404 -0.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -0.0345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3292 -2.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -2.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -0.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0779 -0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -2.7256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8347 0.7163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9811 -0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 -1.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9029 -1.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1134 -2.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9753 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5457 -0.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 2.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7274 -1.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2835 -3.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 1.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -3.9631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5116 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -4.7881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9749 3.6987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2364 -5.2006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1257 -1.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -3.9631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5219 -4.7881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7999 3.6955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9099 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -3.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 4.4084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9804 5.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 5.1245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5239 -1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0800 -2.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5358 0.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 1 0 0 0 38 1 1 1 0 0 0 2 23 1 0 0 0 0 2 40 1 0 0 0 0 3 33 1 0 0 0 0 42 3 1 6 0 0 0 4 38 1 0 0 0 0 4 45 1 0 0 0 0 41 5 1 6 0 0 0 6 42 1 0 0 0 0 6 51 1 0 0 0 0 43 7 1 6 0 0 0 46 8 1 6 0 0 0 47 9 1 1 0 0 0 10 49 1 0 0 0 0 50 11 1 6 0 0 0 52 12 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 6 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 1 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 28 1 1 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 22 55 1 1 0 0 0 23 30 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 34 39 1 0 0 0 0 38 41 1 0 0 0 0 39 44 1 0 0 0 0 41 43 1 0 0 0 0 42 47 1 0 0 0 0 43 46 1 0 0 0 0 44 48 2 0 0 0 0 45 46 1 0 0 0 0 45 49 1 1 0 0 0 47 50 1 0 0 0 0 48 53 1 0 0 0 0 48 54 1 0 0 0 0 50 52 1 0 0 0 0 51 52 1 0 0 0 0 M END > CHEBI:176311 > Hebevinoside X > 2 > (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(7R,9S,10R,13R,14S,16S)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-3,4,5-triol > C42H70O12 > 767.010 > 766.48673 > 0 > O([C@@H]1C([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=CC3OC)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)C(CCC=C(C)C)C)[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)CO > InChI=1S/C42H70O12/c1-21(2)11-10-12-22(3)30-27(52-38-35(49)33(47)32(46)28(19-43)53-38)18-42(8)36-26(50-9)17-24-23(40(36,6)15-16-41(30,42)7)13-14-29(39(24,4)5)54-37-34(48)31(45)25(44)20-51-37/h11,17,22-23,25-38,43-49H,10,12-16,18-20H2,1-9H3/t22?,23-,25+,26?,27-,28+,29?,30?,31-,32+,33+,34+,35+,36?,37-,38+,40-,41+,42-/m0/s1 > RVSNXISMZROFAY-YVGYZMLQSA-N $$$$