60148655 CDK 0316221018 62 69 0 0 0 0 0 0 0 0999 V2000 5.6653 -2.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5776 -1.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 0.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6248 2.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 -2.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0065 -1.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -3.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 4.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5840 0.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 -4.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -3.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0161 0.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4418 0.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -2.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4450 0.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 0.1511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3798 -0.2614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3799 0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -0.2614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3798 -1.0864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2000 0.1567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6785 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 1.0161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1172 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -1.4988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9377 1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 1.2716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3890 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8647 -0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8647 -1.1036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8822 0.5763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2065 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 1.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 2.0538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5215 -2.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 -2.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 2.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -2.7363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8903 3.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 3.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2936 -1.1090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9508 -3.5613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8410 4.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2968 -0.2840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2363 -3.9738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5219 -2.7363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5219 -3.5613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0129 0.1256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6232 4.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 3.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7226 -1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7257 -0.2896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8075 -2.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7321 1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7353 2.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5581 -0.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9898 -0.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 1.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 3.4918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26 1 1 1 0 0 0 41 1 1 1 0 0 0 32 2 1 6 0 0 0 44 2 1 1 0 0 0 33 3 1 6 0 0 0 4 36 1 0 0 0 0 4 43 1 0 0 0 0 5 41 1 0 0 0 0 5 49 1 0 0 0 0 6 44 1 0 0 0 0 6 54 1 0 0 0 0 45 7 1 6 0 0 0 8 46 1 0 0 0 0 47 9 1 6 0 0 0 48 10 1 1 0 0 0 50 11 1 6 0 0 0 51 12 1 1 0 0 0 12 57 1 0 0 0 0 55 13 1 6 0 0 0 14 56 1 0 0 0 0 15 57 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 6 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 6 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 19 59 1 6 0 0 0 20 26 1 0 0 0 0 20 28 1 0 0 0 0 20 60 1 1 0 0 0 21 23 1 0 0 0 0 21 30 1 0 0 0 0 21 34 1 1 0 0 0 22 27 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 23 35 1 6 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 28 32 1 0 0 0 0 28 37 1 0 0 0 0 28 38 1 0 0 0 0 29 33 1 0 0 0 0 29 36 1 0 0 0 0 29 61 1 1 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 1 0 0 0 39 42 1 0 0 0 0 41 45 1 0 0 0 0 42 43 1 0 0 0 0 43 46 1 0 0 0 0 43 62 1 1 0 0 0 44 47 1 0 0 0 0 45 48 1 0 0 0 0 46 52 1 0 0 0 0 46 53 1 0 0 0 0 47 51 1 0 0 0 0 48 50 1 0 0 0 0 49 50 1 0 0 0 0 49 56 1 1 0 0 0 51 55 1 0 0 0 0 54 55 1 0 0 0 0 57 58 1 0 0 0 0 M END > CHEBI:190284 > Isoastragaloside II > 2 > [(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate > C43H70O15 > 827.018 > 826.47147 > 0 > O([C@@H]1[C@@]2([C@@]3([C@@]4(C3)[C@]([C@]5([C@](CC4)([C@]([C@@H](O)C5)([C@@]6(O[C@@](CC6)(C(O)(C)C)[H])C)[H])C)C)(C1)[H])CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](OC(=O)C)[C@H]7O)C2(C)C)[H])[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO > InChI=1S/C43H70O15/c1-20(45)54-32-22(47)18-53-35(31(32)51)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-36-30(50)29(49)28(48)24(17-44)56-36/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+,31+,32-,33-,34-,35-,36+,39+,40-,41+,42-,43+/m0/s1 > SMZYCXAYGPGYRS-NGTUZWGPSA-N > C17794 $$$$