Aspergillide E (CHEBI:217439)

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CHEBI:217439 - Aspergillide E

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ChEBI ID	CHEBI:217439
ChEBI Name	Aspergillide E
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C25H30N4O5
Net Charge	0
Average Mass	466.538
Monoisotopic Mass	466.22162
SMILES	CC(C)[C@@H](NC(=O)[C@H](Cc1cnc2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChI	InChI=1S/C25H30N4O5/c1-14(2)22(25(33)34)29-24(32)21(12-16-13-27-20-6-4-3-5-18(16)20)28-23(31)19(26)11-15-7-9-17(30)10-8-15/h3-10,13-14,19,21-22,27,30H,11-12,26H2,1-2H3,(H,28,31)(H,29,32)(H,33,34)/t19-,21-,22+/m0/s1
InChIKey	JRMCISZDVLOTLR-ILWGZMRPSA-N

Species of Metabolite	Component	Source	Comments
Aspergillus (ncbitaxon:5052)	-	DOI (10.1016/j.tetlet.2017.02.005)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Aspergillide E (CHEBI:217439) is a peptide (CHEBI:16670)

IUPAC Name
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid

Manual Xrefs	Databases
61360300	ChemSpider