Epi-aculin A (CHEBI:218339)

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CHEBI:218339 - Epi-aculin A

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ChEBI ID	CHEBI:218339
ChEBI Name	Epi-aculin A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H33NO7
Net Charge	0
Average Mass	471.550
Monoisotopic Mass	471.22570
SMILES	CCC1=CC(=O)[C@]2(C)C1=CC=C(C)C[C@@H]2OC(=O)C1CCCN1C(=O)CC1COC(O)CC1=O
InChI	InChI=1S/C26H33NO7/c1-4-16-11-21(29)26(3)18(16)8-7-15(2)10-22(26)34-25(32)19-6-5-9-27(19)23(30)12-17-14-33-24(31)13-20(17)28/h7-8,11,17,19,22,24,31H,4-6,9-10,12-14H2,1-3H3/t17?,19?,22-,24?,26-/m0/s1
InChIKey	CFQDQANDWNCASC-XOGGWNPGSA-N

Species of Metabolite	Component	Source	Comments
Aspergillus aculeatus (ncbitaxon:5053)	-	PubMed (26374386)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	Epi-aculin A (CHEBI:218339) is a N-acyl-amino acid (CHEBI:51569)

IUPAC Name
[(3aR,4S)-1-ethyl-3a,6-dimethyl-3-oxo-4,5-dihydroazulen-4-yl] 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate

Manual Xrefs	Databases
35517199	ChemSpider