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CHEBI:133696 - desmethylanhydrotetracycline zwitterion

ChEBI IDCHEBI:133696
ChEBI Namedesmethylanhydrotetracycline zwitterion
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DefinitionA zwtterion obtained by transfer of a proton from the 2-hydroxy to the secondary amino group of desmethylanhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified21 February 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC21H20N2O7
Net Charge0
Average Mass412.398
Monoisotopic Mass412.12705
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[NH2+]C
InChIInChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-26,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1
InChIKeyIIHPMGDKNZPGON-QYAMTVPHSA-N
ChEBI Ontology
Outgoing Relation(s)
desmethylanhydrotetracycline zwitterion (CHEBI:133696) is a zwitterion (CHEBI:27369)
desmethylanhydrotetracycline zwitterion (CHEBI:133696) is tautomer of desmethylanhydrotetracycline (CHEBI:134655)
Incoming Relation(s)
desmethylanhydrotetracycline (CHEBI:134655) is tautomer of desmethylanhydrotetracycline zwitterion (CHEBI:133696)
IUPAC Name 
(1S,4aS,12aS)-3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1-(methylazaniumyl)-4,5-dioxo-1,4,4a,5,12,12a-hexahydrotetracen-2-olate
UniProt Name  Source
4-methylamino-4-dedimethylamino-anhydrotetracyclineUniProt
Manual XrefsDatabases
CPD-19271MetaCyc