Marvin 04081312312D 50 57 0 0 0 0 999 V2000 10.6577 -2.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2992 -3.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1234 -3.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -5.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 -5.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 -5.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 -3.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 -4.6362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7421 -3.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4524 -4.6362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1584 -5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 -4.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -3.8214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8935 -2.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 -2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6072 -2.5925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5971 -3.4155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3793 -3.6811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3938 -2.3482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8643 -3.0137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7063 -2.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0188 -2.2017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5528 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7307 -1.5730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3142 -5.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 -3.4008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4641 -3.8183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4597 -2.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5985 -1.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5937 -4.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2570 -0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6248 -2.7948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2992 -3.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9916 -4.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6239 -4.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6065 -3.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -4.6396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6017 -3.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 -3.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -3.8152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1680 -4.6410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8873 -5.0589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8852 -5.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 -5.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 -3.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4264 -1.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 -5.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 -1.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 -2.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4438 -5.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 5 1 0 0 0 0 5 10 1 0 0 0 0 27 9 1 0 0 0 0 27 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 26 13 1 0 0 0 0 26 15 1 0 0 0 0 13 17 1 0 0 0 0 16 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 16 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 8 25 1 1 0 0 0 27 26 1 0 0 0 0 27 28 1 1 0 0 0 26 28 1 1 0 0 0 16 29 1 1 0 0 0 17 30 1 6 0 0 0 24 31 1 6 0 0 0 22 32 1 0 0 0 0 32 2 1 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 18 35 1 6 0 0 0 20 36 1 6 0 0 0 32 36 1 1 0 0 0 37 25 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 6 0 0 0 41 44 1 1 0 0 0 40 45 1 1 0 0 0 22 46 1 1 0 0 0 37 47 1 6 0 0 0 19 48 1 6 0 0 0 13 49 1 1 0 0 0 10 50 1 6 0 0 0 M END > CHEBI:66702 > 25-O-methoxycimigenol 3-O-alpha-L-arabinopyranoside > A triterpene glycoside that consists of 25-O-methoxycimigenol attached to a α-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. Isolated from the rhizomes of Cimicifuga racemosa, it exhibits cytotoxic activities. > 3 > (2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-13-hydroxy-11-(2-methoxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl alpha-L-arabinopyranoside > C36H58O9 > 634.84030 > 634.40808 > 0 > [H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC)O2 > InChI=1S/C36H58O9/c1-18-15-20-27(31(4,5)41-8)45-36(44-20)26(18)32(6)13-14-35-17-34(35)12-11-23(43-28-25(39)24(38)19(37)16-42-28)30(2,3)21(34)9-10-22(35)33(32,7)29(36)40/h18-29,37-40H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28+,29-,32-,33-,34-,35+,36+/m1/s1 > LAOCOVISLMUJNC-NORDHZMASA-N > 8890135 > 11824572 $$$$