Asperginine (CHEBI:212949)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:212949 - Asperginine

Take structure to advanced search

ChEBI ID	CHEBI:212949
ChEBI Name	Asperginine
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C22H30N4O4
Net Charge	0
Average Mass	414.506
Monoisotopic Mass	414.22671
SMILES	CC(C)C[C@@H](N)C(=O)N[C@@H]1C[C@@]2(O)c3ccccc3N3C(=O)[C@@H](C(C)C)N(C1=O)[C@H]32
InChI	InChI=1S/C22H30N4O4/c1-11(2)9-14(23)18(27)24-15-10-22(30)13-7-5-6-8-16(13)25-20(29)17(12(3)4)26(19(15)28)21(22)25/h5-8,11-12,14-15,17,21,30H,9-10,23H2,1-4H3,(H,24,27)/t14-,15-,17-,21+,22-/m1/s1
InChIKey	OEDQCARJTUKFNQ-SJCPIUOGSA-N

Species of Metabolite	Component	Source	Comments
Aspergillusspecies (ncbitaxon:5065)	-	DOI (10.1177/1934578x1501000812)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Asperginine (CHEBI:212949) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(2R)-2-amino-N-[(1R,10R,13R,15R)-1-hydroxy-9,12-dioxo-10-propan-2-yl-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-trien-13-yl]-4-methylpentanamide

Manual Xrefs	Databases
44210780	ChemSpider