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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-de(dimethylamino)-4-oxoanhydrotetracycline(1−)
ChEBI ID CHEBI:132737
ChEBI ASCII Name 4-de(dimethylamino)-4-oxoanhydrotetracycline(1-)
Definition An 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.).
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C20H14NO8
Net Charge -1
Average Mass 396.328
Monoisotopic Mass 396.07249
InChI InChI=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
InChIKey OJQSYBOSDDVFNO-LXGOIASLSA-M
SMILES C12=C(C[C@]3(C(C([O-])=C(C([C@]3(C1=O)O)=O)C(N)=O)=O)[H])C(=C4C=CC=C(C4=C2O)O)C
ChEBI Ontology
Outgoing 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 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
Synonym Source
4-dedimethylamino-4-oxo-anhydrotetracycline UniProt
Last Modified
16 January 2017