Marvin 03151309512D 39 44 0 0 1 0 999 V2000 9.7396 -5.2034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7396 -6.0283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0251 -4.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0251 -6.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3106 -5.2034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3106 -6.0283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5242 -4.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0091 -5.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5243 -6.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5962 -4.7909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8817 -5.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 -4.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 -5.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 -4.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 -3.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5236 -4.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0251 -3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0251 -7.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8258 -6.8488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 -4.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 -6.3944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1433 -4.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5962 -3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3106 -4.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -6.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -7.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -7.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -8.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3069 -6.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -6.1954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 -6.9099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8780 -7.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5925 -8.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 -7.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8019 -7.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8839 -6.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 -8.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 -8.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 2 1 1 0 0 0 0 8 7 1 0 0 0 0 9 2 1 0 0 0 0 9 8 1 0 0 0 0 12 11 1 0 0 0 0 13 31 1 0 0 0 0 12 14 2 0 0 0 0 15 14 1 0 0 0 0 13 12 1 0 0 0 0 16 15 2 0 0 0 0 17 13 2 0 0 0 0 17 16 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 2 20 1 6 0 0 0 16 21 1 0 0 0 0 10 11 1 0 0 0 0 10 5 1 0 0 0 0 6 5 1 0 0 0 0 22 6 1 0 0 0 0 37 11 2 0 0 0 0 21 23 1 0 0 0 0 10 24 1 6 0 0 0 5 25 1 6 0 0 0 32 26 1 6 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 22 30 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 22 1 0 0 0 0 31 32 1 0 0 0 0 37 31 1 0 0 0 0 37 22 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 M END > CHEBI:72765 > verruculogen > An organic heterohexacyclic compound that is a mycotoxic indole alkaloid isolated from Penicillium and Aspergillus species. > 3 > verruculogen; TR 1 toxin; TR 1 > (5R,10S,10aR,14aS,15bS)-10,10a-dihydroxy-6-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione > C27H33N3O7 > 511.56680 > 511.23185 > 0 > [H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c4n([C@H](OOC(C)(C)C[C@]4([H])N1C2=O)C=C(C)C)c1cc(OC)ccc31 > InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1 > LRXYHMMJJCTUMY-GWXUGYLUSA-N > 12771-72-1 > 3579339 > 12771-72-1 > C20045 > 16375825; 17244350; 18683158; 19763315; 22757643; 23109474; 3453096 $$$$