Marvin 05221213312D 29 32 0 0 1 0 999 V2000 15.7818 -40.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7818 -41.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6299 -39.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6299 -42.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4782 -40.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4782 -41.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9086 -40.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0469 -42.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9336 -39.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9335 -38.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6299 -38.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7816 -37.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4781 -37.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4781 -36.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7816 -36.3026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6298 -35.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3263 -35.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3263 -38.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1745 -37.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0227 -38.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1744 -36.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9375 -35.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6300 -36.9676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7837 -38.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2449 -40.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9099 -42.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2399 -42.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2449 -39.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3968 -40.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 2 0 0 0 0 9 1 1 0 0 0 0 2 1 1 0 0 0 0 7 9 2 0 0 0 0 8 2 1 0 0 0 0 8 7 1 0 0 0 0 10 9 1 0 0 0 0 11 3 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 12 11 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 1 0 0 0 0 14 17 1 1 0 0 0 13 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 15 22 1 0 0 0 0 11 23 1 6 0 0 0 12 24 1 1 0 0 0 7 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 25 1 0 0 0 0 29 25 1 0 0 0 0 M END > CHEBI:64673 > fumigaclavine C > An ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by a 2-methylbut-3-en-2-yl group at position 2, methyl groups at the 6 and 8β positions, and by an acetoxy group at the 9β position. > 3 > (8beta,9beta)-6,8-dimethyl-2-(2-methylbut-3-en-2-yl)ergolin-9-yl acetate > C23H30N2O2 > 366.49650 > 366.23073 > 0 > [H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)CN2C)C(C)(C)C=C > InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/t13-,18+,20+,21-/m0/s1 > OSICWVVWEXKSBD-LFAYTRTRSA-N > 62867-47-4 > 19760287 > 62867-47-4 > CPD-12338 > 15231043; 16023606; 16397874; 16557450; 16902860; 18678866; 19256529; 21762706; 22344643; 350117 $$$$