Marvin 12121209172D 61 69 0 0 0 0 999 V2000 2.5379 -5.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -6.4172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2475 -6.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 -5.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -6.4172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6702 -6.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3859 -6.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3833 -5.5894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3806 -3.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 -4.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0918 -4.3612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0924 -5.1818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8775 -5.4351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3639 -4.7707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8765 -4.1068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0940 -3.2995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1940 -4.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8482 -2.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7360 -4.1665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5772 -3.3516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8282 -7.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 -7.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 -6.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 -5.5924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6683 -5.1784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9572 -4.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0842 -3.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -6.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1310 -6.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4639 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6336 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5329 -4.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7484 -5.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1104 -3.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3248 -4.5853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 -2.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6569 -4.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 -7.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3780 -4.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -6.4265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3850 -6.8570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3963 -7.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 -6.4508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0547 -6.8774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 -5.6212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0794 -5.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 -5.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -5.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 -7.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 -8.0754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3392 -8.9070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3730 -9.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 -9.3143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0748 -10.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -8.8901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5071 -9.2974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 -8.0584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0456 -7.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4876 -7.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2135 -8.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 -8.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 28 1 6 0 0 0 1 2 1 0 0 0 0 13 29 1 6 0 0 0 12 13 1 0 0 0 0 16 30 1 6 0 0 0 13 14 1 0 0 0 0 20 31 1 0 0 0 0 31 14 1 0 0 0 0 15 11 1 0 0 0 0 19 32 1 1 0 0 0 1 4 1 0 0 0 0 32 33 1 0 0 0 0 5 6 1 0 0 0 0 32 34 1 0 0 0 0 14 15 1 0 0 0 0 32 35 1 0 0 0 0 6 7 1 0 0 0 0 20 36 1 1 0 0 0 15 16 1 0 0 0 0 15 37 1 6 0 0 0 7 8 1 0 0 0 0 5 38 1 6 0 0 0 14 17 1 6 0 0 0 8 39 1 1 0 0 0 25 8 1 0 0 0 0 16 18 1 0 0 0 0 2 3 1 0 0 0 0 17 19 1 0 0 0 0 3 5 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 24 4 1 0 0 0 0 3 21 1 0 0 0 0 40 23 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 6 0 0 0 41 43 1 0 0 0 0 43 44 1 1 0 0 0 43 45 1 0 0 0 0 45 46 1 6 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 40 48 1 0 0 0 0 25 10 1 6 0 0 0 40 49 1 6 0 0 0 3 22 1 0 0 0 0 8 12 1 0 0 0 0 2 23 1 1 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 24 26 1 1 0 0 0 11 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 24 5 1 0 0 0 0 11 27 1 1 0 0 0 50 51 1 0 0 0 0 51 52 1 6 0 0 0 51 53 1 0 0 0 0 53 54 1 1 0 0 0 53 55 1 0 0 0 0 55 56 1 6 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 1 0 0 0 59 60 1 0 0 0 0 50 58 1 0 0 0 0 50 61 1 6 0 0 0 50 42 1 0 0 0 0 M END > CHEBI:65633 > cimifoetiside B > A triterpene glycoside that consists of cimigenol attached to a β-D-glucopyranosyl-(1→2)-β-D-xylopyranosyl moiety at position 3 via a β-glycosidic linkage (the 23R,24S stereoisomer). It is isolated from the aerial parts of Cimicifuga foetida and exhibits significant immunosuppressive effect. > 3 > (23R,24S) cimicigenol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-xylopyranoside > (2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-13-hydroxy-11-(2-hydroxypropan-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 2-O-beta-D-glucopyranosyl-beta-D-xylopyranoside > C41H66O14 > 782.95430 > 782.44526 > 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@]7([H])O[C@H](CO)[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)O)O2 > InChI=1S/C41H66O14/c1-18-14-20-31(36(4,5)49)55-41(54-20)30(18)37(6)12-13-40-17-39(40)11-10-24(35(2,3)22(39)8-9-23(40)38(37,7)34(41)48)52-33-29(25(44)19(43)16-50-33)53-32-28(47)27(46)26(45)21(15-42)51-32/h18-34,42-49H,8-17H2,1-7H3/t18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28-,29-,30-,31+,32+,33+,34-,37-,38-,39-,40+,41+/m1/s1 > MWAASJAPNVCCKT-JHNAHLGXSA-N $$$$