5a,11a-dehydrooxytetracycline

Properties Image MNX_ID MNXM10345 reference chebi:133012 formula C22H22N2O9 global charge 0 mol weight 458.423 InChIKey ROBBXUWFDJWPEM-VIWJHOEESA-N InChI 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 SMILES C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([C@H](O)[C@@H]12)[C@](C)(O)C1=CC=CC(O)=C1C3=O MNX internals InChI (mnx) InChI=1/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 SMILES (mnx) [CH3:1][C@@:21]1([OH:32])[C:7]2=[C:9]([C:8]([OH:25])=[CH:6][CH:4]=[CH:5]2)[C:15](=[O:26])[C:10]2=[C:12]1[C@H:17]([OH:28])[C@H:13]1[C@H:14]([N:24]([CH3:2])[CH3:3])[C:16]([OH:27])=[C:11]([C:20](=[NH:23])[OH:31])[C:19](=[O:30])[C@@:22]1([OH:33])[C:18]2=[O:29]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 0