131752988 CDK 1202211637 69 76 0 0 0 0 0 0 0 0999 V2000 10.0158 3.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7238 2.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2299 4.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0855 3.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0942 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 -4.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0942 -4.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -4.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -2.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -5.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9521 -4.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9521 -6.5450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 -7.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -3.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0942 -7.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -2.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2665 1.4576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5536 1.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5437 0.1831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2634 2.2826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2863 -0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5473 2.6923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0189 1.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8376 1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0288 0.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2966 -1.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8344 2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7601 -0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5308 3.5515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0125 2.7036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0785 1.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2699 3.9898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5232 -1.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8308 0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0763 2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7497 -1.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0805 4.8227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1216 -1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8908 4.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9795 4.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6243 5.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -2.8325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3590 6.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -3.6575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0942 -4.0700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3798 -2.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3798 -3.6575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9028 6.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 -4.8950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6375 7.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7120 6.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2376 -5.3075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2376 -6.1325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8086 -6.1325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5232 -6.5450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2363 -2.4200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5219 -2.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0942 -6.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -2.4200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5219 -1.1825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8075 -1.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5219 -0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9359 3.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8942 3.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 35 1 0 0 0 0 33 2 1 6 0 0 0 3 40 1 0 0 0 0 3 43 1 0 0 0 0 36 4 1 1 0 0 0 46 4 1 1 0 0 0 5 43 2 0 0 0 0 6 46 1 0 0 0 0 6 50 1 0 0 0 0 48 7 1 6 0 0 0 54 7 1 1 0 0 0 49 8 1 1 0 0 0 51 9 1 6 0 0 0 10 53 1 0 0 0 0 61 10 1 1 0 0 0 11 54 1 0 0 0 0 11 59 1 0 0 0 0 57 12 1 6 0 0 0 58 13 1 1 0 0 0 14 61 1 0 0 0 0 14 65 1 0 0 0 0 60 15 1 6 0 0 0 62 16 1 6 0 0 0 17 63 1 0 0 0 0 64 18 1 6 0 0 0 66 19 1 1 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 20 34 1 1 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 22 37 1 1 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 23 38 1 6 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 32 1 0 0 0 0 25 68 1 1 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 29 36 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 31 39 1 0 0 0 0 32 35 1 0 0 0 0 32 43 1 0 0 0 0 32 69 1 1 0 0 0 35 40 1 0 0 0 0 35 44 1 1 0 0 0 36 39 1 0 0 0 0 40 45 1 6 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 52 2 0 0 0 0 48 49 1 0 0 0 0 49 51 1 0 0 0 0 50 51 1 0 0 0 0 50 53 1 1 0 0 0 52 55 1 0 0 0 0 52 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 58 60 1 0 0 0 0 59 60 1 0 0 0 0 59 63 1 1 0 0 0 61 62 1 0 0 0 0 62 64 1 0 0 0 0 64 66 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 6 0 0 0 M END > CHEBI:185886 > Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] > 2 > (1R,2R,3S,5R,6R,9S,10R,14R,17S)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-enyl)-4,7-dioxapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-8-one > C48H78O19 > 959.133 > 958.51373 > 0 > O1[C@H](O)[C@]2([C@]3(C([C@@]4(C(CC3)C([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)CO[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C)CC4)(C)C)C)CC[C@@]2([C@]8([C@@]1([C@H](OC8=O)CC=C(C)C)C)[H])[H])C)C > InChI=1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(58)64-28)22-11-12-26-45(6)16-15-27(44(4,5)25(45)14-17-46(26,7)47(22,8)43(59)67-48)65-42-38(66-41-37(57)34(54)31(51)23(18-49)62-41)35(55)32(52)24(63-42)19-60-40-36(56)33(53)30(50)21(3)61-40/h10,21-38,40-43,49-57,59H,11-19H2,1-9H3/t21-,22+,23+,24+,25?,26?,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1 > NJXHMMCRCDCKNH-UZTDFSENSA-N $$$$