(+/-)-aluminiumneohydroxyaspergillin (CHEBI:206182)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:206182 - (+/-)-aluminiumneohydroxyaspergillin

Take structure to advanced search

ChEBI ID	CHEBI:206182
ChEBI Name	(+/-)-aluminiumneohydroxyaspergillin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	Al.3C12H19N2O3
Net Charge	0
Average Mass	744.867
Monoisotopic Mass	744.40024
SMILES	CC(C)Cc1ncc(C(O)C(C)C)n([O-])c1=O.CC(C)Cc1ncc(C(O)C(C)C)n([O-])c1=O.CC(C)Cc1ncc(C(O)C(C)C)n([O-])c1=O.[Al+3]
InChI	InChI=1S/3C12H19N2O3.Al/c31-7(2)5-9-12(16)14(17)10(6-13-9)11(15)8(3)4;/h36-8,11,15H,5H2,1-4H3;/q3*-1;+3
InChIKey	AXWPKMJONJJCAR-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Aspergillus (ncbitaxon:5052)	-	PubMed (27936301)

ChEBI Ontology

Outgoing Relation(s)
	(+/-)-aluminiumneohydroxyaspergillin (CHEBI:206182) is a pyrazines (CHEBI:38314)

IUPAC Name
aluminum;6-(1-hydroxy-2-methylpropyl)-3-(2-methylpropyl)-1-oxidopyrazin-2-one

Manual Xrefs	Databases
61360294	ChemSpider