CHEBI:133012 - 5a,11a-dehydrooxytetracycline zwitterion

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ChEBI Name 5a,11a-dehydrooxytetracycline zwitterion ChEBI ID CHEBI:133012 Definition A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of 5a,11a-dehydrooxytetracycline; major species at pH 7.3. Stars This entity has been manually annotated by the ChEBI Team. Submitter Kristian Axelsen Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C22H22N2O9 Net Charge 0 Average Mass 458.419 Monoisotopic Mass 458.13253 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 InChIKey ROBBXUWFDJWPEM-VIWJHOEESA-N SMILES [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]2[NH+](C)C)[O-])=O)O)[H] ChEBI Ontology Outgoing 5a,11a-dehydrooxytetracycline zwitterion (CHEBI:133012) is a zwitterion (CHEBI:27369) 5a,11a-dehydrooxytetracycline zwitterion (CHEBI:133012) is tautomer of 5a,11a-dehydrooxytetracycline (CHEBI:134368) Incoming 5a,11a-dehydrooxytetracycline (CHEBI:134368) is tautomer of 5a,11a-dehydrooxytetracycline zwitterion (CHEBI:133012) IUPAC Name (1S,4aS,11R,12R,12aR)-3-carbamoyl-1-(dimethylazaniumyl)-4a,7,11,12-tetrahydroxy-11-methyl-4,5,6-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracen-2-olate Synonym Source 5a,11a-dehydrooxytetracycline UniProt Manual Xref Database CPD-19268 MetaCyc View more database links Last Modified 01 February 2017