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CHEBI:132737 - 4-de(dimethylamino)-4-oxoanhydrotetracycline(1−)

ChEBI IDCHEBI:132737
ChEBI Name4-de(dimethylamino)-4-oxoanhydrotetracycline(1−)
Stars
ASCII Name4-de(dimethylamino)-4-oxoanhydrotetracycline(1-)
DefinitionAn organic anion that is the conjugate base of 4-dedimethylamino-4-oxoanhydrotetracycline, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified16 January 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC20H14NO8
Net Charge-1
Average Mass396.331
Monoisotopic Mass396.07249
SMILES[H][C@@]12Cc3c(c(O)c4c(O)cccc4c3C)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])C2=O
InChIInChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/p-1/t9-,20-/m0/s1
InChIKeyOJQSYBOSDDVFNO-LXGOIASLSA-M
ChEBI Ontology
Outgoing Relation(s)
4-de(dimethylamino)-4-oxoanhydrotetracycline(1−) (CHEBI:132737) is a organic anion (CHEBI:25696)
4-de(dimethylamino)-4-oxoanhydrotetracycline(1−) (CHEBI:132737) is conjugate base of 4-de(dimethylamino)-4-oxoanhydrotetracycline (CHEBI:28408)
Incoming Relation(s)
4-de(dimethylamino)-4-oxoanhydrotetracycline (CHEBI:28408) is conjugate acid of 4-de(dimethylamino)-4-oxoanhydrotetracycline(1−) (CHEBI:132737)
IUPAC Name 
(4aS,12aR)-3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-1,4,4a,5,12,12a-hexahydrotetracen-2-olate
UniProt Name  Source
4-dedimethylamino-4-oxo-anhydrotetracyclineUniProt