Ketcher 02011709542D 1 1.00000 0.00000 0 34 37 0 1 0 999 V2000 10.4724 -4.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4845 -3.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5847 -5.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3449 -5.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6322 -3.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3907 -3.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4845 -2.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7272 -4.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5847 -6.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2466 -4.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3449 -6.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7358 -3.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6322 -2.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2546 -3.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3907 -2.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8557 -5.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1116 -5.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1998 -6.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4747 -6.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8914 -3.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1195 -3.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0055 -4.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 -6.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0055 -3.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8914 -2.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9891 -3.9872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1195 -2.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1398 -5.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 -3.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 -4.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 -3.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 -2.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4724 -5.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1100 -6.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 2 7 1 1 0 0 3 8 1 0 0 0 3 9 1 1 0 0 4 10 1 0 0 0 4 11 1 1 0 0 5 12 1 0 0 0 5 13 2 0 0 0 6 14 1 0 0 0 6 15 2 0 0 0 8 16 1 0 0 0 10 17 1 0 0 0 11 18 1 0 0 0 11 19 1 0 0 0 12 20 1 0 0 0 14 21 1 0 0 0 16 22 1 0 0 0 16 23 1 1 0 0 20 24 1 0 0 0 20 25 2 0 0 0 21 26 1 0 0 0 21 27 2 0 0 0 22 28 1 0 0 0 24 29 1 0 0 0 28 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 8 12 2 0 0 0 10 14 2 0 0 0 22 24 2 0 0 0 30 31 1 0 0 0 1 33 1 1 0 0 16 34 1 0 0 0 M END > CHEBI:134368 > 5a,11a-dehydrooxytetracycline > A member of the class of tetracyclines with formula C22H22N2O9 that is an intermediate in the biosynthesis of oxytetracycline by Streptomyces rimosus. > 3 > CHEBI:81647 > (4S,4aR,5R,6R,12aS)-4-(dimethylamino)-3,5,6,10,12a-pentahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracene-2-carboxamide > C22H22N2O9 > 458.419 > 458.13253 > 0 > [C@@]12([C@](C(C=3C(C=4C(=CC=CC4[C@@](C3[C@@H]1O)(C)O)O)=O)=O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O)[H] > InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/t13-,14+,17+,21-,22+/m1/s1 > ROBBXUWFDJWPEM-VIWJHOEESA-N > C18296 > CPD-19268 > 16959966; 19908837 $$$$