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CHEBI:136517 - anaerobilin dizwitterion

ChEBI IDCHEBI:136517
ChEBI Nameanaerobilin dizwitterion
Stars
DefinitionAn iminium betaine resulting from a transfer of two protons from the carboxy groups to the imino groups of anaerobilin; major species at pH 7.3.
Last Modified6 June 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC35H38N4O4
Net Charge0
Average Mass578.713
Monoisotopic Mass578.28931
SMILESC=CC1=C(C)C(C=C)[NH+]=C1/C=c1\n/c(=C\C2=[NH+]/C(=C\c3ncc(C=C)c3C)C(C)=C2CCC(=O)[O-])c(CCC(=O)[O-])c1C
InChIInChI=1S/C35H38N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15-18,27,36,39H,1-3,11-14H2,4-7H3,(H,40,41)(H,42,43)/b29-15-,30-16-,33-17-
InChIKeyXCXDCXFCDADSKR-VTRMHZAASA-N
ChEBI Ontology
Outgoing Relation(s)
anaerobilin dizwitterion (CHEBI:136517) is a iminium betaine (CHEBI:35285)
anaerobilin dizwitterion (CHEBI:136517) is tautomer of anaerobilin (CHEBI:137333)
Incoming Relation(s)
anaerobilin (CHEBI:137333) is tautomer of anaerobilin dizwitterion (CHEBI:136517)
UniProt Name  Source
anaerobilinUniProt
Manual XrefsDatabases
CPD-19710MetaCyc
Citations