Marvin 03060717212D 54 61 0 0 0 0 999 V2000 -1.5704 -0.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 0.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 0.6577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8559 1.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1281 1.0702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4118 -1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -0.9924 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7776 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 0.2452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2848 1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 0.2452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8559 1.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 0.6577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1415 -0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 2.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 2.5627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3576 2.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 1.7377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4401 1.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 1.4827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1415 2.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 -0.5798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2848 -1.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 -0.5798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0721 1.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 1.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 0.4028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8567 -0.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 2.5627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8971 3.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 3.1461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1949 2.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 2.5627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0721 3.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 -0.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1428 -1.4048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5717 -1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8572 -0.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1428 -2.2298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4283 -2.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 -3.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 -3.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1428 -3.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8572 -2.6423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8572 -3.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5717 -2.2298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2862 -2.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 3.7294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 4.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8888 3.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 3.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 12 1 0 0 0 0 25 1 1 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 10 25 1 0 0 0 0 25 12 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 27 1 0 0 0 0 27 10 1 0 0 0 0 14 16 1 0 0 0 0 5 14 1 0 0 0 0 7 5 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 21 23 1 0 0 0 0 23 16 1 0 0 0 0 16 30 1 0 0 0 0 21 8 1 0 0 0 0 30 8 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 1 0 0 0 5 13 1 1 0 0 0 14 15 1 1 0 0 0 16 17 1 6 0 0 0 21 19 1 0 0 0 0 19 18 1 6 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 6 0 0 0 23 24 1 1 0 0 0 25 26 1 6 0 0 0 27 38 1 1 0 0 0 36 28 1 0 0 0 0 8 28 1 0 0 0 0 36 32 1 0 0 0 0 32 29 1 0 0 0 0 8 29 1 6 0 0 0 30 31 1 6 0 0 0 32 34 1 1 0 0 0 34 51 1 0 0 0 0 34 33 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 1 0 0 0 39 38 1 1 0 0 0 42 39 1 0 0 0 0 41 39 1 0 0 0 0 41 40 1 0 0 0 0 40 49 1 0 0 0 0 49 47 1 0 0 0 0 47 42 1 0 0 0 0 42 43 1 6 0 0 0 43 45 1 0 0 0 0 45 44 2 0 0 0 0 45 46 1 0 0 0 0 47 48 1 1 0 0 0 49 50 1 1 0 0 0 51 53 1 0 0 0 0 53 52 2 0 0 0 0 53 54 1 0 0 0 0 M END > CHEBI:37780 > cimicifoetiside B > 3 > 25-O-acetylcimigenol 3-O-(2-O-acetyl-alpha-L-arabinopyranoside); (23R,24S)-25-acetoxy-15alpha-hydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-3beta-yl 2-O-acetyl-alpha-L-arabinopyranoside > (23R,24S)-3beta-(2-O-acetyl-alpha-L-arabinopyranosyloxy)-15alpha-hydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-25-yl acetate > C39H60O11 > 704.88710 > 704.41356 > 0 > [H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7OC(C)=O)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(C)=O)O2 > InChI=1S/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1 > DEEGQLBLXWGMCY-HNGFUVDTSA-N $$$$