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CHEBI:58396 - aerobactinate(3−)

Default Structure
ChEBI IDCHEBI:58396
ChEBI Nameaerobactinate(3−)
Stars
ASCII Nameaerobactinate(3-)
DefinitionA tricarboxylate arising from deprotonation of the three carboxylic acid groups of aerobactin; major species at pH 7.3.
Last Modified6 January 2011
DownloadsMolfile
FormulaC22H33N4O13
Net Charge-3
Average Mass561.521
Monoisotopic Mass561.20606
SMILESCC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-3/t15-,16-/m0/s1
InChIKeyKDHHWXGBNUCREU-HOTGVXAUSA-K
ChEBI Ontology
Outgoing Relation(s)
aerobactinate(3−) (CHEBI:58396) is a tricarboxylic acid trianion (CHEBI:27092)
aerobactinate(3−) (CHEBI:58396) is conjugate base of aerobactin (CHEBI:18157)
Incoming Relation(s)
aerobactin (CHEBI:18157) is conjugate acid of aerobactinate(3−) (CHEBI:58396)
IUPAC Name 
N2,N2'-(3-carboxylato-3-hydroxypentanedioyl)bis(N6-acetyl-N6-hydroxy-L-lysinate)
Synonyms  Source
(8S,16S)-3,12,21-trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylateChEBI
aerobactinate trianionChEBI
UniProt Name  Source
aerobactinUniProt