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CHEBI:133697 - 4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion

ChEBI IDCHEBI:133697
ChEBI Name4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion
Stars
DefinitionA zwtterion obtained by transfer of a proton from the 2-hydroxy to the primary amino group of 4-amino-4-de(dimethylamino)anhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified22 February 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC20H18N2O7
Net Charge0
Average Mass398.371
Monoisotopic Mass398.11140
SMILES[H][C@@]12Cc3c(c(O)c4c(O)cccc4c3C)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH3+]
InChIInChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1
InChIKeyINUFQOJZVFLXMQ-OWYOPICZSA-N
ChEBI Ontology
Outgoing Relation(s)
4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion (CHEBI:133697) is a zwitterion (CHEBI:27369)
4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion (CHEBI:133697) is tautomer of 4-amino-4-de(dimethylamino)anhydrotetracycline (CHEBI:28461)
Incoming Relation(s)
4-amino-4-de(dimethylamino)anhydrotetracycline (CHEBI:28461) is tautomer of 4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion (CHEBI:133697)
IUPAC Name 
(1S,4aS,12aS)-1-azaniumyl-3-carbamoyl-4a,6,7-trihydroxy-11-methyl-4,5-dioxo-1,4,4a,5,12,12a-hexahydrotetracen-2-olate
Synonym  Source
didesmethylanhydrotetracycline zwitterionChEBI
UniProt Name  Source
4-amino-4-dedimethylamino-anhydrotetracyclineUniProt
Manual XrefsDatabases
CPD-19270MetaCyc