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CHEBI:61174 - mycobactin T:iron

ChEBI IDCHEBI:61174
ChEBI Namemycobactin T:iron
Stars
DefinitionAn iron coordination entity, being a complex of mycobactin T with iron(III).
Last Modified22 May 2014
SubmitterR. Stephan
DownloadsMolfile
FormulaC46H72FeN5O10
Net Charge+3
Average Mass910.952
Monoisotopic Mass910.46121
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N1CCCC[C@@H]2NC(=O)[C@H]3COC4=[N+]3[Fe+]3([O]c5ccccc54)([O]1)[O]N1CCCC[C@H](NC(=O)C[C@@H](C)OC2=O)C1=[O+]3
InChIInChI=1S/C46H73N5O10.Fe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56;/h20-21,26,29,35,37-39,52H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55);/q-2;+6/p-1/t35-,37+,38+,39-;/m1./s1
InChIKeyQSWJDCVMTHKQCM-IQLGBCCESA-M
ChEBI Ontology
Outgoing Relation(s)
mycobactin T:iron (CHEBI:61174) has functional parent desferrimycobactin T (CHEBI:61168)
mycobactin T:iron (CHEBI:61174) is a iron coordination entity (CHEBI:33892)
IUPAC Name 
[(2R)-4-{[(3S)-1-(hydroxy-κO)-2-(oxo-κO)azepan-3-yl]amino}-4-oxobutan-2-yl N6-hydroxy-kO-N2-({(4R)-2-[2-(hydroxy-κO)phenyl]-4,5-dihydro-1,3-oxazol-4-yl-κN}carbonyl)-N6-icosanoyl-L-lysinatato(3−)]iron(3+)
Citations