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CHEBI:61167 - exochelin 772SM

ChEBI IDCHEBI:61167
ChEBI Nameexochelin 772SM
Stars
DefinitionAn iron coordination entity being a complex of desferriexochelin 772SM with iron(3+).
Last Modified26 May 2023
SubmitterR. Stephan
DownloadsMolfile
FormulaC34H46FeN5O12
Net Charge0
Average Mass772.610
Monoisotopic Mass772.24923
SMILESCOC(=O)CCCCCC1=[O][Fe+3]2345[O]=C6C(CCCCN6[O-]2)NC(=O)CC(C)OC(=O)C(CCCCN1[O-]3)NC(=O)C1COC(=[N]14)c1ccccc1[O-]5
InChIInChI=1S/C34H47N5O12.Fe/c1-22(20-28(41)35-24-13-8-11-19-39(48)33(24)45)51-34(46)25(14-9-10-18-38(47)29(42)16-4-3-5-17-30(43)49-2)36-31(44)26-21-50-32(37-26)23-12-6-7-15-27(23)40;/h6-7,12,15,22,24-26,40H,3-5,8-11,13-14,16-21H2,1-2H3,(H,35,41)(H,36,44);/q-2;+3/p-1
InChIKeyIAKSXYZXKSYATQ-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
exochelin 772SM (CHEBI:61167) has functional parent desferriexochelin 772MS (CHEBI:61152)
exochelin 772SM (CHEBI:61167) is a iron coordination entity (CHEBI:33892)
exochelin 772SM (CHEBI:61167) is a methyl ester (CHEBI:25248)
IUPAC Name 
{methyl 7-[(hydroxy-κO){6-[(4-{[1-(hydroxy-κO)-2-(oxo-κO)azepan-3-yl]amino}-4-oxobutan-2-yl)oxy]-5-[({2-[2-(hydroxy-kO)phenyl]-4,5-dihydro-1,3-oxazol-4-yl-κN}carbonyl)amino]-6-oxohexyl}amino]-7-(oxo-κO)heptanoatato(3−)}iron
Citations