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CHEBI:77906 - minocycline zwitterion

ChEBI IDCHEBI:77906
ChEBI Nameminocycline zwitterion
Stars
DefinitionA zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of minocycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified11 June 2014
SubmitterKAX
DownloadsMolfile
FormulaC23H27N3O7
Net Charge0
Average Mass457.483
Monoisotopic Mass457.18490
SMILES[H][C@@]12Cc3c(N(C)C)ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@]1([H])C2
InChIInChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
InChIKeyDYKFCLLONBREIL-KVUCHLLUSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
minocycline zwitterion (CHEBI:77906) is a a tetracycline zwitterion (CHEBI:144644)
minocycline zwitterion (CHEBI:77906) is a zwitterion (CHEBI:27369)
minocycline zwitterion (CHEBI:77906) is conjugate acid of minocycline(1−) (CHEBI:71337)
minocycline zwitterion (CHEBI:77906) is tautomer of minocycline (CHEBI:50694)
Incoming Relation(s)
minocycline(1−) (CHEBI:71337) is conjugate base of minocycline zwitterion (CHEBI:77906)
minocycline (CHEBI:50694) is tautomer of minocycline zwitterion (CHEBI:77906)
IUPAC Name 
(1S,4aS,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-1-(dimethylazaniumyl)-4a,5,7-trihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate
UniProt Name  Source
minocyclineUniProt