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CHEBI:73878 - hexadehydroastechrome

ChEBI IDCHEBI:73878
ChEBI Namehexadehydroastechrome
Stars
DefinitionAn iron(III) hydroxamate that is astechrome in which the 3-methylbut-2-en-1-yl groups have been oxidised to 3-methylbuta-1,3-dien-1-yl groups. First isolated from Aspergillus fumigatus.
Last Modified22 December 2015
SubmitterGareth Owen
DownloadsMolfile
FormulaC60H60FeN9O9
Net Charge0
Average Mass1107.039
Monoisotopic Mass1106.38634
SMILESC=C(C)/C=C/c1cccc2c(CC3=C(OC)N=C(C)C4=[O+][Fe-3]56([O]N43)([O]N3C(=[O+]5)C(C)=NC(OC)=C3Cc3cnc4c(/C=C/C(=C)C)cccc34)[O]N3C(=[O+]6)C(C)=NC(OC)=C3Cc3cnc4c(/C=C/C(=C)C)cccc34)cnc12
InChIInChI=1S/3C20H20N3O3.Fe/c3*1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25;/h3*5-9,11,21H,1,10H2,2-4H3;/q3*-1;+3/b3*9-8+;
InChIKeyQRPYQNLMWIGUCP-VMBSUALFSA-N
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
ChEBI Ontology
Outgoing Relation(s)
hexadehydroastechrome (CHEBI:73878) has functional parent astechrome (CHEBI:73877)
hexadehydroastechrome (CHEBI:73878) has role metabolite (CHEBI:25212)
hexadehydroastechrome (CHEBI:73878) is a indoles (CHEBI:24828)
hexadehydroastechrome (CHEBI:73878) is a iron(III) hydroxamate (CHEBI:28163)
hexadehydroastechrome (CHEBI:73878) is a pyrazines (CHEBI:38314)
IUPAC Name 
tris[1-(hydroxy-κO)-5-methoxy-3-methyl-6-({7-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}methyl)pyrazin-2(1H)-onato-κO]iron
Synonyms  Source
ferric tris[5-methoxy-3-methyl-6-({7-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}methyl)-2-oxopyrazin-1(2H)-olate]ChEBI
iron(3+) tris[5-methoxy-3-methyl-6-({7-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}methyl)-2-oxopyrazin-1(2H)-olate]IUPAC
HASChEBI
Registry NumbersSources
Reaxys:23281925Reaxys
Citations