Ketcher 08281915152D 1 1.00000 0.00000 0 45 48 0 0 0 999 V2000 13.1731 -10.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0197 -10.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0197 -11.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1731 -12.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2898 -11.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4433 -12.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5600 -11.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7134 -12.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8302 -11.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9836 -12.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1004 -11.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1004 -10.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9836 -10.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8302 -10.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7134 -10.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5600 -10.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4433 -10.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2898 -10.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9031 -10.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9031 -9.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7495 -10.7154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7134 -9.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1731 -9.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2898 -9.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4433 -9.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9836 -9.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9031 -12.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2539 -10.2002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9836 -13.2182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1004 -13.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8302 -13.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1731 -13.2182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0197 -13.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2898 -13.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2898 -12.7029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5600 -12.7029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3878 -10.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5278 -10.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 -11.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 -10.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 -11.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8031 -12.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -12.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 -12.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5600 -9.5796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 18 1 1 0 0 0 23 1 2 0 0 0 3 2 2 0 0 0 19 2 1 0 0 0 4 3 1 0 0 0 27 3 1 0 0 0 5 4 1 0 0 0 4 32 1 1 0 0 6 5 1 0 0 0 18 5 1 0 0 0 5 35 1 1 0 0 7 6 1 0 0 0 8 7 1 0 0 0 16 7 1 0 0 0 7 36 1 1 0 0 9 8 1 0 0 0 10 9 2 0 0 0 14 9 1 0 0 0 11 10 1 0 0 0 29 10 1 0 0 0 12 11 2 0 0 0 13 12 1 0 0 0 28 12 1 0 0 0 14 13 2 0 0 0 26 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 22 15 2 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 25 17 2 0 0 0 18 24 1 1 0 0 20 19 2 0 0 0 21 19 1 0 0 0 30 29 1 0 0 0 31 29 1 0 0 0 33 32 1 0 0 0 34 32 1 0 0 0 28 37 1 0 0 0 37 38 1 0 0 0 37 39 2 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 16 45 1 1 0 0 M CHG 3 27 -1 32 1 40 1 M END > CHEBI:142709 > 11a-hydroxytigecycline(1+) > Major species at pH 7.3 > 2 > 11a-hydroxytigecycline > C29H40N5O9 > 602.664 > 602.28205 > 1 > C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C([C@@]3(C([C@]12O)=O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O > InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36-37,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/p+1/t12-,14-,20-,28-,29+/m0/s1 > RKNGHEJZSVXSDR-GAABGNNBSA-O > CPD-19261 > 21402075 $$$$